2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide

C23H27ClN6O5S2 — CID 90828268

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide (PubChem CID 90828268) has the molecular formula C23H27ClN6O5S2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide
• PubChem CID: 90828268
• Molecular Formula: C23H27ClN6O5S2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide
• SMILES: O=C(NNc1ccccn1)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C23H27ClN6O5S2/c24-19-9-8-16(36-19)10-14-37(34,35)28-17-5-3-12-29(23(17)33)15-21(31)30-13-4-6-18(30)22(32)27-26-20-7-1-2-11-25-20/h1-2,7-11,14,17-18,28H,3-6,12-13,15H2,(H,25,26)(H,27,32)/t17-,18-/m0/s1
• InChIKey: WQZPTYGNYCNDTE-ROUUACIJSA-N
• XLogP: 1.81
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide (CID 90828268) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide is O=C(NNc1ccccn1)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The InChIKey is WQZPTYGNYCNDTE-ROUUACIJSA-N. The full InChI is InChI=1S/C23H27ClN6O5S2/c24-19-9-8-16(36-19)10-14-37(34,35)28-17-5-3-12-29(23(17)33)15-21(31)30-13-4-6-18(30)22(32)27-26-20-7-1-2-11-25-20/h1-2,7-11,14,17-18,28H,3-6,12-13,15H2,(H,25,26)(H,27,32)/t17-,18-/m0/s1.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide has a molecular weight of 567.09 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[(2S)-2-[(pyridin-2-ylamino)carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 90828268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).