N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C25H26N4O6S — CID 89239056

About N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 89239056) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• PubChem CID: 89239056
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• SMILES: C=CC(=O)Nc1cc2c(o1)CN(S(=O)(=O)c1ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc1)C2
• InChI: InChI=1S/C25H26N4O6S/c1-2-23(30)27-24-13-17-14-29(16-22(17)35-24)36(32,33)20-8-5-18(6-9-20)26-25(31)21-10-7-19(34-21)15-28-11-3-4-12-28/h2,5-10,13H,1,3-4,11-12,14-16H2,(H,26,31)(H,27,30)
• InChIKey: SYJZWCXEVMLQQZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 125.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

The IUPAC name of N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 89239056) is N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

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

The canonical SMILES for N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is C=CC(=O)Nc1cc2c(o1)CN(S(=O)(=O)c1ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc1)C2.

What is the InChIKey of N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

The InChIKey is SYJZWCXEVMLQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-2-23(30)27-24-13-17-14-29(16-22(17)35-24)36(32,33)20-8-5-18(6-9-20)26-25(31)21-10-7-19(34-21)15-28-11-3-4-12-28/h2,5-10,13H,1,3-4,11-12,14-16H2,(H,26,31)(H,27,30).

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

N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 89239056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).