N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide

C21H20N2O2S2 — CID 55386652

IUPACN-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C21H20N2O2S2/c1-15-7-9-18(10-8-15)26-13-11-22-20(24)16-4-2-5-17(14-16)23-21(25)19-6-3-12-27-19/h2-10,12,14H,11,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyOYVDUFISPKORDC-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.83
Rot. Bonds7

About N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55386652) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55386652
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C21H20N2O2S2/c1-15-7-9-18(10-8-15)26-13-11-22-20(24)16-4-2-5-17(14-16)23-21(25)19-6-3-12-27-19/h2-10,12,14H,11,13H2,1H3,(H,22,24)(H,23,25)
InChIKeyOYVDUFISPKORDC-UHFFFAOYSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-phenylsulfanylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9483103
N-[3-(2-phenoxyethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27758223
N-[3-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55817668
N-[3-[3-(ethylcarbamoyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 46421922
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119643191
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 119621058
N-[3-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18157126
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55660173
N-[3-[2-(cycloheptylamino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119621057
N-[3-(3-acetylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497033
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 55386652) is N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide is Cc1ccc(SCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is OYVDUFISPKORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-15-7-9-18(10-8-15)26-13-11-22-20(24)16-4-2-5-17(14-16)23-21(25)19-6-3-12-27-19/h2-10,12,14H,11,13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methylphenyl)sulfanylethylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55386652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).