N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C26H25N3O4S2 — CID 89237962

About N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 89237962) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
• PubChem CID: 89237962
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)c2ccccc21
• InChI: InChI=1S/C26H25N3O4S2/c1-2-25(30)28-21-14-15-29(22-8-4-3-7-20(21)22)35(32,33)19-12-10-18(11-13-19)27-26(31)24-16-17-6-5-9-23(17)34-24/h2-4,7-8,10-13,16,21H,1,5-6,9,14-15H2,(H,27,31)(H,28,30)
• InChIKey: XXJJNOLRZLJKEE-UHFFFAOYSA-N
• XLogP: 4.43
• 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	507.64
LogP ≤ 5	4.43
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-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The IUPAC name of N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 89237962) is N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)c2ccccc21.

What is the InChIKey of N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

The InChIKey is XXJJNOLRZLJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-2-25(30)28-21-14-15-29(22-8-4-3-7-20(21)22)35(32,33)19-12-10-18(11-13-19)27-26(31)24-16-17-6-5-9-23(17)34-24/h2-4,7-8,10-13,16,21H,1,5-6,9,14-15H2,(H,27,31)(H,28,30).

What are the key properties of N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?

N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 89237962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).