Chemical ID: 6299394

CCOC(=O)c1c2c(sc1NC(=O)Cn3c(cc(n3)C(F)F)C(F)F)CCCC2
Chemical ID:
6299394
Name [?]:
ethyl 2-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)Cn3c(cc(n3)C(F)F)C(F)F)CCCC2
InChi [?]:
InChI=1/C18H19F4N3O3S/c1-2-28-18(27)14-9-5-3-4-6-12(9)29-17(14)23-13(26)8-25-11(16(21)22)7-10(24-25)15(19)20/h7,15-16H,2-6,8H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,17,14,7,18,16,8,12,6,20,23,10,4,21,22,24,25,11,19,15,13,5,3,9/E:(19,20)(21,22)/rA:29nCCOCOCCCSCNCOCNCCCNCFFCFFCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s15;d16;s17;s15d18;s18;s20;s20;s16;s23;s23;s8;s26;s27;s7s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19F4N3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:8.11761
Area:611.937
Solvation:-7.18082
Coulombic:-62.8005
Bond Count [?]
All:31
Single:25
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:433.421
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.98
LogP (Chemaxon):2.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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