1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C28H29N5O4S — CID 146422551

About 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146422551) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 146422551
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H]1Cc2ccccc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3C3CC3c3cnn(C)c3)c2)C1
• InChI: InChI=1S/C28H29N5O4S/c1-18-10-20-7-3-4-9-26(20)38(36,37)32(15-18)16-19-6-5-8-22(11-19)33-27(25(14-30-33)28(34)35)24-12-23(24)21-13-29-31(2)17-21/h3-9,11,13-14,17-18,23-24H,10,12,15-16H2,1-2H3,(H,34,35)/t18-,23?,24?/m0/s1
• InChIKey: ACWPNBOAWROUHJ-BIOCXDLKSA-N
• XLogP: 3.96
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146422551) is 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@H]1Cc2ccccc2S(=O)(=O)N(Cc2cccc(-n3ncc(C(=O)O)c3C3CC3c3cnn(C)c3)c2)C1.

What is the InChIKey of 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is ACWPNBOAWROUHJ-BIOCXDLKSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-18-10-20-7-3-4-9-26(20)38(36,37)32(15-18)16-19-6-5-8-22(11-19)33-27(25(14-30-33)28(34)35)24-12-23(24)21-13-29-31(2)17-21/h3-9,11,13-14,17-18,23-24H,10,12,15-16H2,1-2H3,(H,34,35)/t18-,23?,24?/m0/s1.

What are the key properties of 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146422551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).