2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25N3O4S2 — CID 2119777

IUPAC2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C25H25N3O4S2/c1-2-15-28(18-10-4-3-5-11-18)34(31,32)19-12-8-9-17(16-19)24(30)27-25-22(23(26)29)20-13-6-7-14-21(20)33-25/h2-5,8-12,16H,1,6-7,13-15H2,(H2,26,29)(H,27,30)
InChIKeyFKPSPEDKBQIPDB-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.36
Rot. Bonds8

About 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2119777) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2119777
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C25H25N3O4S2/c1-2-15-28(18-10-4-3-5-11-18)34(31,32)19-12-8-9-17(16-19)24(30)27-25-22(23(26)29)20-13-6-7-14-21(20)33-25/h2-5,8-12,16H,1,6-7,13-15H2,(H2,26,29)(H,27,30)
InChIKeyFKPSPEDKBQIPDB-UHFFFAOYSA-N
XLogP4.36
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
N-benzhydryl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 3357015
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
N-(2-methoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2082409
N-(3-hydroxy-2-pyridinyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 24980717
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579073
2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18575759
N-(4-ethoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4799866
2-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27638618

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2119777) is 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1.
What is the InChIKey of 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FKPSPEDKBQIPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-15-28(18-10-4-3-5-11-18)34(31,32)19-12-8-9-17(16-19)24(30)27-25-22(23(26)29)20-13-6-7-14-21(20)33-25/h2-5,8-12,16H,1,6-7,13-15H2,(H2,26,29)(H,27,30).
What are the key properties of 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2119777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).