3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C30H29N5O5S2 — CID 66684667

About 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 66684667) has the molecular formula C30H29N5O5S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 66684667
• Molecular Formula: C30H29N5O5S2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.16
• IUPAC Name: 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(-c3cncnc3)nc2)CC1C1CCCCC1
• InChI: InChI=1S/C30H29N5O5S2/c36-28-18-34(42(39,40)23-11-12-24(33-16-23)22-14-31-19-32-15-22)17-26(20-7-3-1-4-8-20)35(28)25-13-27(41-29(25)30(37)38)21-9-5-2-6-10-21/h2,5-6,9-16,19-20,26H,1,3-4,7-8,17-18H2,(H,37,38)
• InChIKey: HKXSZAHWIOSZGB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 66684667) is 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(-c3cncnc3)nc2)CC1C1CCCCC1.

What is the InChIKey of 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is HKXSZAHWIOSZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S2/c36-28-18-34(42(39,40)23-11-12-24(33-16-23)22-14-31-19-32-15-22)17-26(20-7-3-1-4-8-20)35(28)25-13-27(41-29(25)30(37)38)21-9-5-2-6-10-21/h2,5-6,9-16,19-20,26H,1,3-4,7-8,17-18H2,(H,37,38).

What are the key properties of 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 603.73 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-6-oxo-4-[(6-pyrimidin-5-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 66684667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).