N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H21NOS — CID 2933268

IUPACN-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(NC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-2-16(13-8-4-3-5-9-13)19-18(20)15-12-21-17-11-7-6-10-14(15)17/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,19,20)
InChIKeyCZNQLFDIDDHQIC-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.51
Rot. Bonds4

About N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2933268) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2933268
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(NC(=O)c1csc2c1CCCC2)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-2-16(13-8-4-3-5-9-13)19-18(20)15-12-21-17-11-7-6-10-14(15)17/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,19,20)
InChIKeyCZNQLFDIDDHQIC-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2933268) is N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(NC(=O)c1csc2c1CCCC2)c1ccccc1.
What is the InChIKey of N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CZNQLFDIDDHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-16(13-8-4-3-5-9-13)19-18(20)15-12-21-17-11-7-6-10-14(15)17/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).