N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H21NO2S — CID 2146379

IUPACN-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H21NO2S/c1-21-14-8-6-13(7-9-14)10-11-19-18(20)16-12-22-17-5-3-2-4-15(16)17/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyUJGWPBVCZNBHPD-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.61
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2146379) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2146379
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H21NO2S/c1-21-14-8-6-13(7-9-14)10-11-19-18(20)16-12-22-17-5-3-2-4-15(16)17/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyUJGWPBVCZNBHPD-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2146379) is N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UJGWPBVCZNBHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-21-14-8-6-13(7-9-14)10-11-19-18(20)16-12-22-17-5-3-2-4-15(16)17/h6-9,12H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2146379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).