N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C23H29N3O5S — CID 5023891

IUPACN-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C=C(NC(=O)c2cccs2)C(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-29-19-7-6-17(16-20(19)30-2)15-18(25-23(28)21-5-3-14-32-21)22(27)24-8-4-9-26-10-12-31-13-11-26/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMDEKBIRWCJADEE-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.37
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5023891) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5023891
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C=C(NC(=O)c2cccs2)C(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C23H29N3O5S/c1-29-19-7-6-17(16-20(19)30-2)15-18(25-23(28)21-5-3-14-32-21)22(27)24-8-4-9-26-10-12-31-13-11-26/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyMDEKBIRWCJADEE-UHFFFAOYSA-N
XLogP2.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 11675630
N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 3371205
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-{(1Z)-1-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)amino]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
CID 1946933
N-{(1Z)-1-(3,4-dimethoxyphenyl)-3-[(2-methylphenyl)amino]-3-oxoprop-1-en-2-yl}thiophene-2-carboxamide
CID 1968406
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
2-(3-Methylphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 742500
Cambridge id 6682106
CID 1154721
Thiophene-2-carboxylic acid [(Z)-2-(3,4-dimethoxy-phenyl)-1-(morpholine-4-carbonyl)-vinyl]-amide
CID 1608711
N-(2-((3,4-Dimethoxyphenethyl)amino)-2-oxoethyl)-5-methylthiophene-2-carboxamide
CID 2537535

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 5023891) is N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is COc1ccc(C=C(NC(=O)c2cccs2)C(=O)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is MDEKBIRWCJADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-29-19-7-6-17(16-20(19)30-2)15-18(25-23(28)21-5-3-14-32-21)22(27)24-8-4-9-26-10-12-31-13-11-26/h3,5-7,14-16H,4,8-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5023891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).