[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C19H20N2O7S — CID 4647812

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C19H20N2O7S/c1-25-13-8-11(9-14(26-2)17(13)27-3)4-5-16(23)28-10-15(22)21-19-12(18(20)24)6-7-29-19/h4-9H,10H2,1-3H3,(H2,20,24)(H,21,22)
InChIKeyXBWDRPZRJOIUOH-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.07
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4647812) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4647812
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIInChI=1S/C19H20N2O7S/c1-25-13-8-11(9-14(26-2)17(13)27-3)4-5-16(23)28-10-15(22)21-19-12(18(20)24)6-7-29-19/h4-9H,10H2,1-3H3,(H2,20,24)(H,21,22)
InChIKeyXBWDRPZRJOIUOH-UHFFFAOYSA-N
XLogP2.07
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2527195
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3439641
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4647812) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XBWDRPZRJOIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-25-13-8-11(9-14(26-2)17(13)27-3)4-5-16(23)28-10-15(22)21-19-12(18(20)24)6-7-29-19/h4-9H,10H2,1-3H3,(H2,20,24)(H,21,22).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 420.44 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4647812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).