N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide

C26H33N3O4S2 — CID 89237572

About N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide

N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide (PubChem CID 89237572) has the molecular formula C26H33N3O4S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide
• PubChem CID: 89237572
• Molecular Formula: C26H33N3O4S2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide
• SMILES: C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)CC2S1
• InChI: InChI=1S/C26H33N3O4S2/c1-2-23(30)28-24-10-19-14-29(15-22(19)34-24)35(32,33)21-5-3-20(4-6-21)27-25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h2-6,16-19,22,24H,1,7-15H2,(H,27,31)(H,28,30)
• InChIKey: SKHVEFVFUGPILW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide?

The IUPAC name of N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide (CID 89237572) is N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)CC2S1.

What is the InChIKey of N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide?

The InChIKey is SKHVEFVFUGPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S2/c1-2-23(30)28-24-10-19-14-29(15-22(19)34-24)35(32,33)21-5-3-20(4-6-21)27-25(31)26-11-16-7-17(12-26)9-18(8-16)13-26/h2-6,16-19,22,24H,1,7-15H2,(H,27,31)(H,28,30).

What are the key properties of N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide?

N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 89237572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).