N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide

C26H24N4O4S2 — CID 89387202

IUPACN-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(NC(=O)C2SC=CC2NC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H24N4O4S2/c1-36(33,34)22-8-3-2-7-20(22)16-9-11-17(12-10-16)25(31)30-21-13-14-35-23(21)26(32)29-19-6-4-5-18(15-19)24(27)28/h2-15,21,23H,1H3,(H3,27,28)(H,29,32)(H,30,31)
InChIKeyCXVCIZWHVIGOIF-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.41
Rot. Bonds7

About N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide

N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 89387202) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
PubChem CID89387202
Molecular FormulaC26H24N4O4S2
Molecular Weight520.64 g/mol
Exact Mass520.12
IUPAC NameN-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(NC(=O)C2SC=CC2NC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H24N4O4S2/c1-36(33,34)22-8-3-2-7-20(22)16-9-11-17(12-10-16)25(31)30-21-13-14-35-23(21)26(32)29-19-6-4-5-18(15-19)24(27)28/h2-15,21,23H,1H3,(H3,27,28)(H,29,32)(H,30,31)
InChIKeyCXVCIZWHVIGOIF-UHFFFAOYSA-N
XLogP3.41
TPSA142.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
CID 70670944

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide (CID 89387202) is N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide is [H]/N=C(\N)c1cccc(NC(=O)C2SC=CC2NC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is CXVCIZWHVIGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-36(33,34)22-8-3-2-7-20(22)16-9-11-17(12-10-16)25(31)30-21-13-14-35-23(21)26(32)29-19-6-4-5-18(15-19)24(27)28/h2-15,21,23H,1H3,(H3,27,28)(H,29,32)(H,30,31).
What are the key properties of N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide?
N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 89387202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).