5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide

C17H18N2O3S — CID 72558860

IUPAC5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc(C(=O)C=CN(C)C)s2)c1
InChIInChI=1S/C17H18N2O3S/c1-19(2)10-9-14(20)15-7-8-16(23-15)17(21)18-12-5-4-6-13(11-12)22-3/h4-11H,1-3H3,(H,18,21)
InChIKeyXRFTYTUVRGRCGH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.27
Rot. Bonds6

About 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide

5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 72558860) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
PubChem CID72558860
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc(C(=O)C=CN(C)C)s2)c1
InChIInChI=1S/C17H18N2O3S/c1-19(2)10-9-14(20)15-7-8-16(23-15)17(21)18-12-5-4-6-13(11-12)22-3/h4-11H,1-3H3,(H,18,21)
InChIKeyXRFTYTUVRGRCGH-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;N-(3-methoxyphenyl)-5-prop-2-enoylthiophene-2-carboxamide
CID 143407635
N-(3-methoxyphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31505872
5-chloro-N-[(3-methoxyphenyl)carbamoyl]thiophene-2-carboxamide
CID 15740358
3-amino-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 61090375
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
5-amino-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 61092431
1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
1-N-[2-(dimethylamino)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045806
5-(1-ethylbenzimidazol-2-yl)-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 4731849
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide (CID 72558860) is 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide is COc1cccc(NC(=O)c2ccc(C(=O)C=CN(C)C)s2)c1.
What is the InChIKey of 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?
The InChIKey is XRFTYTUVRGRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-19(2)10-9-14(20)15-7-8-16(23-15)17(21)18-12-5-4-6-13(11-12)22-3/h4-11H,1-3H3,(H,18,21).
What are the key properties of 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?
5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)prop-2-enoyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 72558860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).