N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H15ClFNOS — CID 46921232

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15ClFNOS/c17-12-7-10(5-6-13(12)18)9-19-16(20)15-8-11-3-1-2-4-14(11)21-15/h5-8H,1-4,9H2,(H,19,20)
InChIKeyVICDMARLZYLFSD-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.35
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46921232) has the molecular formula C16H15ClFNOS and a molecular weight of 323.82 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46921232
Molecular FormulaC16H15ClFNOS
Molecular Weight323.82 g/mol
Exact Mass323.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15ClFNOS/c17-12-7-10(5-6-13(12)18)9-19-16(20)15-8-11-3-1-2-4-14(11)21-15/h5-8H,1-4,9H2,(H,19,20)
InChIKeyVICDMARLZYLFSD-UHFFFAOYSA-N
XLogP4.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33203791
N-[[3-(methoxymethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55717122
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-methylthiophene-2-carboxamide
CID 79987282
N'-[2-(4-chlorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684454
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(1H-pyrrol-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114182035
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921237

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46921232) is N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VICDMARLZYLFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS/c17-12-7-10(5-6-13(12)18)9-19-16(20)15-8-11-3-1-2-4-14(11)21-15/h5-8H,1-4,9H2,(H,19,20).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 323.82 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46921232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).