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

C19H22ClNO3S — CID 4528814

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C
InChIInChI=1S/C19H22ClNO3S/c1-11-6-5-8-14(12(11)2)21-16(22)10-24-19(23)18-17(20)13-7-3-4-9-15(13)25-18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,21,22)
InChIKeyBAUGPNHZCJAPMM-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.65
Rot. Bonds4

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

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4528814) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4528814
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C
InChIInChI=1S/C19H22ClNO3S/c1-11-6-5-8-14(12(11)2)21-16(22)10-24-19(23)18-17(20)13-7-3-4-9-15(13)25-18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,21,22)
InChIKeyBAUGPNHZCJAPMM-UHFFFAOYSA-N
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4528814) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is BAUGPNHZCJAPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-11-6-5-8-14(12(11)2)21-16(22)10-24-19(23)18-17(20)13-7-3-4-9-15(13)25-18/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,21,22).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 379.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).