N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide

C25H22N4O2S2 — CID 70670944

IUPACN-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(NC(=O)C2=C(NC(=O)c3ccc(-c4ccccc4S)cc3)CCS2)c1
InChIInChI=1S/C25H22N4O2S2/c26-23(27)17-4-3-5-18(14-17)28-25(31)22-20(12-13-33-22)29-24(30)16-10-8-15(9-11-16)19-6-1-2-7-21(19)32/h1-11,14,32H,12-13H2,(H3,26,27)(H,28,31)(H,29,30)
InChIKeyQLYVOQHPJZRNFZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.64
Rot. Bonds6

About N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide

N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 70670944) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
PubChem CID70670944
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC NameN-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(NC(=O)C2=C(NC(=O)c3ccc(-c4ccccc4S)cc3)CCS2)c1
InChIInChI=1S/C25H22N4O2S2/c26-23(27)17-4-3-5-18(14-17)28-25(31)22-20(12-13-33-22)29-24(30)16-10-8-15(9-11-16)19-6-1-2-7-21(19)32/h1-11,14,32H,12-13H2,(H3,26,27)(H,28,31)(H,29,30)
InChIKeyQLYVOQHPJZRNFZ-UHFFFAOYSA-N
XLogP4.64
TPSA108.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
CID 70670862
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
CID 89387202
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
N-hydroxy-3-[(4-phenylbenzoyl)amino]benzamide
CID 142750431
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
N,N-dimethyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 17231735
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197336
3-(carbamoylamino)-N-(2-phenylphenyl)benzamide
CID 78767991
2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride
CID 139616420

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide (CID 70670944) is N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide is [H]/N=C(\N)c1cccc(NC(=O)C2=C(NC(=O)c3ccc(-c4ccccc4S)cc3)CCS2)c1.
What is the InChIKey of N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is QLYVOQHPJZRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c26-23(27)17-4-3-5-18(14-17)28-25(31)22-20(12-13-33-22)29-24(30)16-10-8-15(9-11-16)19-6-1-2-7-21(19)32/h1-11,14,32H,12-13H2,(H3,26,27)(H,28,31)(H,29,30).
What are the key properties of N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide?
N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 70670944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).