5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate

C19H21N3O4S — CID 169151252

IUPAC5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate
SMILESC=C(C=O)NC(=O)c1ccc(-c2ccc(N)cc2)s1.C=C(NC)C(=O)OC
InChIInChI=1S/C14H12N2O2S.C5H9NO2/c1-9(8-17)16-14(18)13-7-6-12(19-13)10-2-4-11(15)5-3-10;1-4(6-2)5(7)8-3/h2-8H,1,15H2,(H,16,18);6H,1H2,2-3H3
InChIKeyKXJDWNYDDCLPMP-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.33
Rot. Bonds6

About 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate

5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate (PubChem CID 169151252) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate
PubChem CID169151252
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate
SMILESC=C(C=O)NC(=O)c1ccc(-c2ccc(N)cc2)s1.C=C(NC)C(=O)OC
InChIInChI=1S/C14H12N2O2S.C5H9NO2/c1-9(8-17)16-14(18)13-7-6-12(19-13)10-2-4-11(15)5-3-10;1-4(6-2)5(7)8-3/h2-8H,1,15H2,(H,16,18);6H,1H2,2-3H3
InChIKeyKXJDWNYDDCLPMP-UHFFFAOYSA-N
XLogP2.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate?
The IUPAC name of 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate (CID 169151252) is 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate.
What is the SMILES notation for 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate?
The canonical SMILES for 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate is C=C(C=O)NC(=O)c1ccc(-c2ccc(N)cc2)s1.C=C(NC)C(=O)OC.
What is the InChIKey of 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate?
The InChIKey is KXJDWNYDDCLPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S.C5H9NO2/c1-9(8-17)16-14(18)13-7-6-12(19-13)10-2-4-11(15)5-3-10;1-4(6-2)5(7)8-3/h2-8H,1,15H2,(H,16,18);6H,1H2,2-3H3.
What are the key properties of 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate?
5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-(3-oxoprop-1-en-2-yl)thiophene-2-carboxamide;methyl 2-(methylamino)prop-2-enoate is sourced from PubChem (CID 169151252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).