[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C16H13ClN2O4S — CID 2527195

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b6-3+
InChIKeySDBFODXFVHTRCG-ZZXKWVIFSA-N
MW364.81 g/mol
LogP2.70
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2527195) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2527195
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b6-3+
InChIKeySDBFODXFVHTRCG-ZZXKWVIFSA-N
XLogP2.70
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.70
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

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3439641
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2527195) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SDBFODXFVHTRCG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b6-3+.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 364.81 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2527195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).