1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H27NO2S — CID 153377093

IUPAC1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)C1CC1.Cc1sc2c(c1C(=O)NCC1CC1)CCCC2
InChIInChI=1S/C14H19NOS.C5H8O/c1-9-13(14(16)15-8-10-6-7-10)11-4-2-3-5-12(11)17-9;1-4(6)5-2-3-5/h10H,2-8H2,1H3,(H,15,16);5H,2-3H2,1H3
InChIKeyFAZCLEROBAVJRL-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.06
Rot. Bonds4

About 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 153377093) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID153377093
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)C1CC1.Cc1sc2c(c1C(=O)NCC1CC1)CCCC2
InChIInChI=1S/C14H19NOS.C5H8O/c1-9-13(14(16)15-8-10-6-7-10)11-4-2-3-5-12(11)17-9;1-4(6)5-2-3-5/h10H,2-8H2,1H3,(H,15,16);5H,2-3H2,1H3
InChIKeyFAZCLEROBAVJRL-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167652135
N-[(4-chlorophenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 167066146
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 146278898
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404
tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate
CID 167577131
ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 167706585
N-[(4-chlorocyclohexyl)methyl]-2,4,6-trimethylbenzamide
CID 106133711
N-(cyclopropylmethyl)-1-methyl-2-(methylamino)-4,5,6,7-tetrahydroindole-3-carboxamide
CID 146284623

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 153377093) is 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)C1CC1.Cc1sc2c(c1C(=O)NCC1CC1)CCCC2.
What is the InChIKey of 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FAZCLEROBAVJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS.C5H8O/c1-9-13(14(16)15-8-10-6-7-10)11-4-2-3-5-12(11)17-9;1-4(6)5-2-3-5/h10H,2-8H2,1H3,(H,15,16);5H,2-3H2,1H3.
What are the key properties of 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 333.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 153377093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).