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

C26H25N3O5S2 — CID 89237063

IUPAC5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)o4)cc3)CC2S1
InChIInChI=1S/C26H25N3O5S2/c1-2-24(30)28-25-14-18-15-29(16-23(18)35-25)36(32,33)20-10-8-19(9-11-20)27-26(31)22-13-12-21(34-22)17-6-4-3-5-7-17/h2-13,18,23,25H,1,14-16H2,(H,27,31)(H,28,30)
InChIKeyOLDAGUWUXMNDJY-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.95
Rot. Bonds7

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

5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide (PubChem CID 89237063) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
PubChem CID89237063
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Name5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)o4)cc3)CC2S1
InChIInChI=1S/C26H25N3O5S2/c1-2-24(30)28-25-14-18-15-29(16-23(18)35-25)36(32,33)20-10-8-19(9-11-20)27-26(31)22-13-12-21(34-22)17-6-4-3-5-7-17/h2-13,18,23,25H,1,14-16H2,(H,27,31)(H,28,30)
InChIKeyOLDAGUWUXMNDJY-UHFFFAOYSA-N
XLogP3.95
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

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
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89238145
N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237195
2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238408
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
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
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide
CID 89237200
N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89237722
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 89238064
N-[5-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236690
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237969

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide (CID 89237063) is 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)o4)cc3)CC2S1.
What is the InChIKey of 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide?
The InChIKey is OLDAGUWUXMNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-2-24(30)28-25-14-18-15-29(16-23(18)35-25)36(32,33)20-10-8-19(9-11-20)27-26(31)22-13-12-21(34-22)17-6-4-3-5-7-17/h2-13,18,23,25H,1,14-16H2,(H,27,31)(H,28,30).
What are the key properties of 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide?
5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 89237063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).