N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide

C25H29N3O5S2 — CID 89238128

About N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide

N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide (PubChem CID 89238128) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
• PubChem CID: 89238128
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
• SMILES: C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)CCc4ccccc4)cc3OC)CC2S1
• InChI: InChI=1S/C25H29N3O5S2/c1-3-23(29)27-25-13-18-15-28(16-21(18)34-25)35(31,32)22-11-10-19(14-20(22)33-2)26-24(30)12-9-17-7-5-4-6-8-17/h3-8,10-11,14,18,21,25H,1,9,12-13,15-16H2,2H3,(H,26,30)(H,27,29)
• InChIKey: MPJOJOVMJVMTCE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The IUPAC name of N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide (CID 89238128) is N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)CCc4ccccc4)cc3OC)CC2S1.

What is the InChIKey of N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The InChIKey is MPJOJOVMJVMTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-3-23(29)27-25-13-18-15-28(16-21(18)34-25)35(31,32)22-11-10-19(14-20(22)33-2)26-24(30)12-9-17-7-5-4-6-8-17/h3-8,10-11,14,18,21,25H,1,9,12-13,15-16H2,2H3,(H,26,30)(H,27,29).

What are the key properties of N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide has a molecular weight of 515.66 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 89238128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).