[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C18H20ClNO3S — CID 3972204

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H20ClNO3S/c1-11-6-2-4-8-13(11)20-15(21)10-23-18(22)17-16(19)12-7-3-5-9-14(12)24-17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,20,21)
InChIKeyADHZAWQZPWUGFZ-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.41
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3972204) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3972204
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H20ClNO3S/c1-11-6-2-4-8-13(11)20-15(21)10-23-18(22)17-16(19)12-7-3-5-9-14(12)24-17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,20,21)
InChIKeyADHZAWQZPWUGFZ-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7240859
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23848283
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2385493
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724477
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606559

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3972204) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ADHZAWQZPWUGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-11-6-2-4-8-13(11)20-15(21)10-23-18(22)17-16(19)12-7-3-5-9-14(12)24-17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,20,21).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 365.88 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3972204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).