3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

C23H24N2OS — CID 159171284

IUPAC3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(-c2ccc(CCC(=O)c3cc4c(s3)CCCC4)c(C)c2)ncn1
InChIInChI=1S/C23H24N2OS/c1-15-11-18(20-12-16(2)24-14-25-20)8-7-17(15)9-10-21(26)23-13-19-5-3-4-6-22(19)27-23/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyKLSJCXYVQFBUPP-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.52
Rot. Bonds5

About 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (PubChem CID 159171284) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
PubChem CID159171284
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCc1cc(-c2ccc(CCC(=O)c3cc4c(s3)CCCC4)c(C)c2)ncn1
InChIInChI=1S/C23H24N2OS/c1-15-11-18(20-12-16(2)24-14-25-20)8-7-17(15)9-10-21(26)23-13-19-5-3-4-6-22(19)27-23/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyKLSJCXYVQFBUPP-UHFFFAOYSA-N
XLogP5.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 159196633
2-(2,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 63527004
3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 103023903
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7915380
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376758
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (CID 159171284) is 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is Cc1cc(-c2ccc(CCC(=O)c3cc4c(s3)CCCC4)c(C)c2)ncn1.
What is the InChIKey of 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is KLSJCXYVQFBUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-15-11-18(20-12-16(2)24-14-25-20)8-7-17(15)9-10-21(26)23-13-19-5-3-4-6-22(19)27-23/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 376.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(6-methylpyrimidin-4-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 159171284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).