3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

C19H20ClNO6S — CID 75445911

IUPAC3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(/C=C/C(=O)NC(CC(=O)O)c2ccc(Cl)s2)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO6S/c1-25-13-8-11(9-14(26-2)19(13)27-3)4-7-17(22)21-12(10-18(23)24)15-5-6-16(20)28-15/h4-9,12H,10H2,1-3H3,(H,21,22)(H,23,24)/b7-4+
InChIKeyIWIGCAYXZDCNIG-QPJJXVBHSA-N
MW425.89 g/mol
LogP3.77
Rot. Bonds9

About 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 75445911) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID75445911
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(/C=C/C(=O)NC(CC(=O)O)c2ccc(Cl)s2)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO6S/c1-25-13-8-11(9-14(26-2)19(13)27-3)4-7-17(22)21-12(10-18(23)24)15-5-6-16(20)28-15/h4-9,12H,10H2,1-3H3,(H,21,22)(H,23,24)/b7-4+
InChIKeyIWIGCAYXZDCNIG-QPJJXVBHSA-N
XLogP3.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
(E)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7719138
ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
CID 55877831
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121133837
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 75445911) is 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1cc(/C=C/C(=O)NC(CC(=O)O)c2ccc(Cl)s2)cc(OC)c1OC.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is IWIGCAYXZDCNIG-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-25-13-8-11(9-14(26-2)19(13)27-3)4-7-17(22)21-12(10-18(23)24)15-5-6-16(20)28-15/h4-9,12H,10H2,1-3H3,(H,21,22)(H,23,24)/b7-4+.
What are the key properties of 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 425.89 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 75445911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).