(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid

C19H20N2O6S — CID 17377592

IUPAC(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CCNC(=O)c2ccsc2NC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C19H20N2O6S/c1-26-14-4-3-12(11-15(14)27-2)7-9-20-18(25)13-8-10-28-19(13)21-16(22)5-6-17(23)24/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/b6-5+
InChIKeyHYPBGPHLOBKRBP-AATRIKPKSA-N
MW404.44 g/mol
LogP2.32
Rot. Bonds9

About (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 17377592) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID17377592
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CCNC(=O)c2ccsc2NC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C19H20N2O6S/c1-26-14-4-3-12(11-15(14)27-2)7-9-20-18(25)13-8-10-28-19(13)21-16(22)5-6-17(23)24/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/b6-5+
InChIKeyHYPBGPHLOBKRBP-AATRIKPKSA-N
XLogP2.32
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxamide
CID 2091135
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 108891342
2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 8586967
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 17377592) is (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid is COc1ccc(CCNC(=O)c2ccsc2NC(=O)/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HYPBGPHLOBKRBP-AATRIKPKSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-26-14-4-3-12(11-15(14)27-2)7-9-20-18(25)13-8-10-28-19(13)21-16(22)5-6-17(23)24/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/b6-5+.
What are the key properties of (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 404.44 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]thiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17377592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).