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

C17H18FNOS — CID 34487305

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1F
InChIInChI=1S/C17H18FNOS/c1-11-6-7-12(8-14(11)18)10-19-17(20)16-9-13-4-2-3-5-15(13)21-16/h6-9H,2-5,10H2,1H3,(H,19,20)
InChIKeyXDPKJDCSWPEUFY-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.00
Rot. Bonds3

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

N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 34487305) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID34487305
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1F
InChIInChI=1S/C17H18FNOS/c1-11-6-7-12(8-14(11)18)10-19-17(20)16-9-13-4-2-3-5-15(13)21-16/h6-9H,2-5,10H2,1H3,(H,19,20)
InChIKeyXDPKJDCSWPEUFY-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921232
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24567544
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
N-[(3-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 32986890
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921237
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9261556
N-(1H-pyrrol-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114182035
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111566093
N-[[4-(butanoylamino)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 87001399
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 34487305) is N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XDPKJDCSWPEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-11-6-7-12(8-14(11)18)10-19-17(20)16-9-13-4-2-3-5-15(13)21-16/h6-9H,2-5,10H2,1H3,(H,19,20).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 34487305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).