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

C18H20ClNO3S — CID 2353386

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1
InChIInChI=1S/C18H20ClNO3S/c19-16-13-8-4-5-9-14(13)24-17(16)18(22)23-11-15(21)20-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyKIROIRUELKLCIN-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.41
Rot. Bonds5

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

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2353386) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2353386
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1
InChIInChI=1S/C18H20ClNO3S/c19-16-13-8-4-5-9-14(13)24-17(16)18(22)23-11-15(21)20-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyKIROIRUELKLCIN-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2353386) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is KIROIRUELKLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c19-16-13-8-4-5-9-14(13)24-17(16)18(22)23-11-15(21)20-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,20,21).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 365.88 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2353386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).