[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C16H8Cl2N2O3S2 — CID 2416131

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H8Cl2N2O3S2/c17-9-1-2-10-11(5-9)25-14(13(10)18)16(22)23-7-12(21)20-15-8(6-19)3-4-24-15/h1-5H,7H2,(H,20,21)
InChIKeyQMAVQROBCCUGKU-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.94
Rot. Bonds4

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2416131) has the molecular formula C16H8Cl2N2O3S2 and a molecular weight of 411.29 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2416131
Molecular FormulaC16H8Cl2N2O3S2
Molecular Weight411.29 g/mol
Exact Mass409.94
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H8Cl2N2O3S2/c17-9-1-2-10-11(5-9)25-14(13(10)18)16(22)23-7-12(21)20-15-8(6-19)3-4-24-15/h1-5H,7H2,(H,20,21)
InChIKeyQMAVQROBCCUGKU-UHFFFAOYSA-N
XLogP4.94
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3316750
N-(3-cyanothiophen-2-yl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196757
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8904958
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2416131) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is QMAVQROBCCUGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3S2/c17-9-1-2-10-11(5-9)25-14(13(10)18)16(22)23-7-12(21)20-15-8(6-19)3-4-24-15/h1-5H,7H2,(H,20,21).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 411.29 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2416131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).