N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H27NO2S — CID 167652135

IUPACN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H27NO2S/c1-2-12-5-8-17-15(9-12)19(20(23)21-11-13-3-4-13)18(24-17)10-16(22)14-6-7-14/h12-14H,2-11H2,1H3,(H,21,23)
InChIKeyQSRSISZBAQOSQT-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.92
Rot. Bonds7

About N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167652135) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167652135
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC NameN-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H27NO2S/c1-2-12-5-8-17-15(9-12)19(20(23)21-11-13-3-4-13)18(24-17)10-16(22)14-6-7-14/h12-14H,2-11H2,1H3,(H,21,23)
InChIKeyQSRSISZBAQOSQT-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167652135) is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QSRSISZBAQOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-2-12-5-8-17-15(9-12)19(20(23)21-11-13-3-4-13)18(24-17)10-16(22)14-6-7-14/h12-14H,2-11H2,1H3,(H,21,23).
What are the key properties of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167652135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).