N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide

C17H16N4O4S2 — CID 3667368

IUPACN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide
SMILESCOc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccs3)C2=S)cc1
InChIInChI=1S/C17H16N4O4S2/c1-25-11-6-4-10(5-7-11)20-16(24)12(9-14(18)22)21(17(20)26)19-15(23)13-3-2-8-27-13/h2-8,12H,9H2,1H3,(H2,18,22)(H,19,23)
InChIKeyMLPMORHXCBEMIX-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.28
Rot. Bonds6

About N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide

N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide (PubChem CID 3667368) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide
PubChem CID3667368
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC NameN-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide
SMILESCOc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccs3)C2=S)cc1
InChIInChI=1S/C17H16N4O4S2/c1-25-11-6-4-10(5-7-11)20-16(24)12(9-14(18)22)21(17(20)26)19-15(23)13-3-2-8-27-13/h2-8,12H,9H2,1H3,(H2,18,22)(H,19,23)
InChIKeyMLPMORHXCBEMIX-UHFFFAOYSA-N
XLogP1.28
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate
CID 3793120
N-[5-[2-(ethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4533086
4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4609168
3-fluoro-N-[(5S)-3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1384931
4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4247232
N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 1348212
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
CID 4649158
ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
CID 3305863
ethyl N-[5-[2-(methylamino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]carbamate
CID 24797225
N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
CID 4027935

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide (CID 3667368) is N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide is COc1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccs3)C2=S)cc1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide?
The InChIKey is MLPMORHXCBEMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-25-11-6-4-10(5-7-11)20-16(24)12(9-14(18)22)21(17(20)26)19-15(23)13-3-2-8-27-13/h2-8,12H,9H2,1H3,(H2,18,22)(H,19,23).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide?
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 3667368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).