N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide

C18H22N2O3S — CID 39958882

IUPACN-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C18H22N2O3S/c1-13(15-6-3-4-7-16(15)23-2)20-17(21)8-5-10-19-18(22)14-9-11-24-12-14/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyJXTMEASBWLJQNH-ZDUSSCGKSA-N
MW346.45 g/mol
LogP3.14
Rot. Bonds8

About N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 39958882) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID39958882
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C18H22N2O3S/c1-13(15-6-3-4-7-16(15)23-2)20-17(21)8-5-10-19-18(22)14-9-11-24-12-14/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyJXTMEASBWLJQNH-ZDUSSCGKSA-N
XLogP3.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.14
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-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966706
N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966705
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 81387871
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 96530075
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609486
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 39958882) is N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide is COc1ccccc1[C@H](C)NC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is JXTMEASBWLJQNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(15-6-3-4-7-16(15)23-2)20-17(21)8-5-10-19-18(22)14-9-11-24-12-14/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 39958882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).