[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H13ClN2O4S2 — CID 27748301

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClN2O4S2/c19-16-10-3-1-2-4-12(10)27-13(16)5-6-15(23)25-9-14(22)21-18-11(17(20)24)7-8-26-18/h1-8H,9H2,(H2,20,24)(H,21,22)/b6-5+
InChIKeyOBUMPJODLZTKSJ-AATRIKPKSA-N
MW420.90 g/mol
LogP3.91
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 27748301) has the molecular formula C18H13ClN2O4S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID27748301
Molecular FormulaC18H13ClN2O4S2
Molecular Weight420.90 g/mol
Exact Mass420.00
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H13ClN2O4S2/c19-16-10-3-1-2-4-12(10)27-13(16)5-6-15(23)25-9-14(22)21-18-11(17(20)24)7-8-26-18/h1-8H,9H2,(H2,20,24)(H,21,22)/b6-5+
InChIKeyOBUMPJODLZTKSJ-AATRIKPKSA-N
XLogP3.91
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2527195
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835306
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748271
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748274

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 27748301) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is OBUMPJODLZTKSJ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H13ClN2O4S2/c19-16-10-3-1-2-4-12(10)27-13(16)5-6-15(23)25-9-14(22)21-18-11(17(20)24)7-8-26-18/h1-8H,9H2,(H2,20,24)(H,21,22)/b6-5+.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 420.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 27748301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).