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

C16H13N3O6S — CID 2527204

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c17-15(22)12-7-8-26-16(12)18-13(20)9-25-14(21)6-3-10-1-4-11(5-2-10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-3+
InChIKeyVFBXUSABFIJLPZ-ZZXKWVIFSA-N
MW375.36 g/mol
LogP1.95
Rot. Bonds7

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

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2527204) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2527204
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c17-15(22)12-7-8-26-16(12)18-13(20)9-25-14(21)6-3-10-1-4-11(5-2-10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-3+
InChIKeyVFBXUSABFIJLPZ-ZZXKWVIFSA-N
XLogP1.95
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 2537555
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CID 2378433
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CID 2402260
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CID 2411698
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CID 8649435
CID 8649435
CID 2411982
CID 2411982
CID 1246796
CID 1246796
CID 2488930
CID 2488930
CID 1409946
CID 1409946
CID 2509659
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CID 7852937
CID 7852937
CID 16796664
CID 16796664

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2527204) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is VFBXUSABFIJLPZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H13N3O6S/c17-15(22)12-7-8-26-16(12)18-13(20)9-25-14(21)6-3-10-1-4-11(5-2-10)19(23)24/h1-8H,9H2,(H2,17,22)(H,18,20)/b6-3+.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 375.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).