N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H19NO2S — CID 5147612

IUPACN-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C17H19NO2S/c1-20-13-8-6-12(7-9-13)10-18-17(19)15-11-21-16-5-3-2-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyHMNWOROYITZKHK-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.57
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5147612) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5147612
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C17H19NO2S/c1-20-13-8-6-12(7-9-13)10-18-17(19)15-11-21-16-5-3-2-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyHMNWOROYITZKHK-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5147612) is N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CNC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HMNWOROYITZKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-13-8-6-12(7-9-13)10-18-17(19)15-11-21-16-5-3-2-4-14(15)16/h6-9,11H,2-5,10H2,1H3,(H,18,19).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5147612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).