2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid

C18H19NO5S — CID 1319731

IUPAC2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)C=Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C18H19NO5S/c1-4-12-10-13(18(21)22)17(25-12)19-16(20)8-6-11-5-7-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFHKFRWIVRJHCKW-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.68
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid (PubChem CID 1319731) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
PubChem CID1319731
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(NC(=O)C=Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C18H19NO5S/c1-4-12-10-13(18(21)22)17(25-12)19-16(20)8-6-11-5-7-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFHKFRWIVRJHCKW-UHFFFAOYSA-N
XLogP3.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
CID 4602027
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220608
(E)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220609
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28859027
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid (CID 1319731) is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(NC(=O)C=Cc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid?
The InChIKey is FHKFRWIVRJHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-12-10-13(18(21)22)17(25-12)19-16(20)8-6-11-5-7-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid?
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 1319731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).