[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C18H20ClNO4S — CID 23852646

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC3CCCCC3)sc2c1
InChIInChI=1S/C18H20ClNO4S/c1-23-12-7-8-13-14(9-12)25-17(16(13)19)18(22)24-10-15(21)20-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,20,21)
InChIKeyUQMCVKWVZDSSEO-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.17
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 23852646) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID23852646
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC3CCCCC3)sc2c1
InChIInChI=1S/C18H20ClNO4S/c1-23-12-7-8-13-14(9-12)25-17(16(13)19)18(22)24-10-15(21)20-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,20,21)
InChIKeyUQMCVKWVZDSSEO-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23987979
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23848283
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3972204
[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23906080
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 23852646) is [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)NC3CCCCC3)sc2c1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is UQMCVKWVZDSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-23-12-7-8-13-14(9-12)25-17(16(13)19)18(22)24-10-15(21)20-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,20,21).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 381.88 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23852646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).