2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid

C27H22F2N4O4S — CID 156821913

IUPAC2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)O)c(F)c3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H22F2N4O4S/c1-12-13(2)38-26-21(12)24(30-19(11-20(34)37-4)25-32-31-14(3)33(25)26)16-7-5-15(6-8-16)17-9-10-18(27(35)36)23(29)22(17)28/h5-10,19H,11H2,1-4H3,(H,35,36)/t19-/m0/s1
InChIKeyXVNGTOPZCNSWET-IBGZPJMESA-N
MW536.56 g/mol
LogP5.35
Rot. Bonds5

About 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid

2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid (PubChem CID 156821913) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid
PubChem CID156821913
Molecular FormulaC27H22F2N4O4S
Molecular Weight536.56 g/mol
Exact Mass536.13
IUPAC Name2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)O)c(F)c3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H22F2N4O4S/c1-12-13(2)38-26-21(12)24(30-19(11-20(34)37-4)25-32-31-14(3)33(25)26)16-7-5-15(6-8-16)17-9-10-18(27(35)36)23(29)22(17)28/h5-10,19H,11H2,1-4H3,(H,35,36)/t19-/m0/s1
InChIKeyXVNGTOPZCNSWET-IBGZPJMESA-N
XLogP5.35
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[(9S)-7-[4-(2,4-difluorophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91315393
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91161218
5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
CID 156822075
methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91169410
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-thiophen-3-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90887081
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-naphthalen-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91551718
methyl 2-[(9S)-7-[4-(5-cyano-2-hydroxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 136656057
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(4-phenylbutylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90773631
7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 77293347
(9R)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 121448870
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91407709

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid (CID 156821913) is 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)O)c(F)c3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid?
The InChIKey is XVNGTOPZCNSWET-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c1-12-13(2)38-26-21(12)24(30-19(11-20(34)37-4)25-32-31-14(3)33(25)26)16-7-5-15(6-8-16)17-9-10-18(27(35)36)23(29)22(17)28/h5-10,19H,11H2,1-4H3,(H,35,36)/t19-/m0/s1.
What are the key properties of 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid?
2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid has a molecular weight of 536.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid is sourced from PubChem (CID 156821913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).