[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H12Cl2N2O3S — CID 7721460

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-5-7-15(21-9-11)22-16(23)10-25-17(24)8-6-14-18(20)12-3-1-2-4-13(12)26-14/h1-9H,10H2,(H,21,22,23)/b8-6+
InChIKeyKHLDHNGXYWCLRM-SOFGYWHQSA-N
MW407.28 g/mol
LogP4.80
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721460) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721460
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-5-7-15(21-9-11)22-16(23)10-25-17(24)8-6-14-18(20)12-3-1-2-4-13(12)26-14/h1-9H,10H2,(H,21,22,23)/b8-6+
InChIKeyKHLDHNGXYWCLRM-SOFGYWHQSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.80
H-Bond Donors ≤ 51
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] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426445
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
[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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
[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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721460) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is KHLDHNGXYWCLRM-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c19-11-5-7-15(21-9-11)22-16(23)10-25-17(24)8-6-14-18(20)12-3-1-2-4-13(12)26-14/h1-9H,10H2,(H,21,22,23)/b8-6+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 407.28 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).