N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23NOS — CID 20881774

IUPACN-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H23NOS/c1-14(11-12-15-7-3-2-4-8-15)20-19(21)17-13-22-18-10-6-5-9-16(17)18/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyQZBMBCUBTCDZKY-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.38
Rot. Bonds5

About N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 20881774) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID20881774
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameN-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H23NOS/c1-14(11-12-15-7-3-2-4-8-15)20-19(21)17-13-22-18-10-6-5-9-16(17)18/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyQZBMBCUBTCDZKY-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 20881774) is N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QZBMBCUBTCDZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-14(11-12-15-7-3-2-4-8-15)20-19(21)17-13-22-18-10-6-5-9-16(17)18/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,20,21).
What are the key properties of N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 20881774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).