4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid

C29H24ClF2N3O4S — CID 91592570

About 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid

4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 91592570) has the molecular formula C29H24ClF2N3O4S and a molecular weight of 584.04 g/mol. Its IUPAC name is 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
• PubChem CID: 91592570
• Molecular Formula: C29H24ClF2N3O4S
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.11
• IUPAC Name: 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
• SMILES: N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)CCSCC1
• InChI: InChI=1S/C29H24ClF2N3O4S/c30-22-9-8-19(28(38)39)14-20(22)17-4-6-18(7-5-17)26(36)34-25(15-21-23(31)2-1-3-24(21)32)27(37)35-29(16-33)10-12-40-13-11-29/h1-9,14,25H,10-13,15H2,(H,34,36)(H,35,37)(H,38,39)/t25-/m0/s1
• InChIKey: ORDQGAMAZYGCJT-VWLOTQADSA-N
• XLogP: 5.23
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?

The IUPAC name of 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid (CID 91592570) is 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?

The canonical SMILES for 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid is N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)CCSCC1.

What is the InChIKey of 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?

The InChIKey is ORDQGAMAZYGCJT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24ClF2N3O4S/c30-22-9-8-19(28(38)39)14-20(22)17-4-6-18(7-5-17)26(36)34-25(15-21-23(31)2-1-3-24(21)32)27(37)35-29(16-33)10-12-40-13-11-29/h1-9,14,25H,10-13,15H2,(H,34,36)(H,35,37)(H,38,39)/t25-/m0/s1.

What are the key properties of 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid?

4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 584.04 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-[[(2S)-1-[(4-cyanothian-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 91592570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).