N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

C18H22N2O4S — CID 39966706

IUPACN-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C18H22N2O4S/c1-12(15-10-14(23-2)4-5-16(15)24-3)20-17(21)6-8-19-18(22)13-7-9-25-11-13/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyHJSZMARBFNOVSY-LBPRGKRZSA-N
MW362.45 g/mol
LogP2.76
Rot. Bonds8

About N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 39966706) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID39966706
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C18H22N2O4S/c1-12(15-10-14(23-2)4-5-16(15)24-3)20-17(21)6-8-19-18(22)13-7-9-25-11-13/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyHJSZMARBFNOVSY-LBPRGKRZSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966705
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609486
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 55653851
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 134010279
2-chloro-N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]-4-fluorobenzamide
CID 51955720
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxyethoxy)butanamide
CID 94463951
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
N-[4-[1-(2,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51207731
N-[3-(5-methylhexan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 78803837
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide (CID 39966706) is N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)CCNC(=O)c2ccsc2)c1.
What is the InChIKey of N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is HJSZMARBFNOVSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(15-10-14(23-2)4-5-16(15)24-3)20-17(21)6-8-19-18(22)13-7-9-25-11-13/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 39966706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).