N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H19NO2S — CID 78800338

IUPACN-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19NO2S/c1-9(8-16-2)14-13(15)12-7-10-5-3-4-6-11(10)17-12/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyUPGJAJLTPBLSCC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.39
Rot. Bonds4

About N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 78800338) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID78800338
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCC(C)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19NO2S/c1-9(8-16-2)14-13(15)12-7-10-5-3-4-6-11(10)17-12/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyUPGJAJLTPBLSCC-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106154965
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 113276054
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 79246957

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 78800338) is N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COCC(C)NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is UPGJAJLTPBLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(8-16-2)14-13(15)12-7-10-5-3-4-6-11(10)17-12/h7,9H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78800338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).