7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C21H17ClN2OS — CID 30849829

IUPAC7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4cccc(Cl)c4)csc3c2=O)c1
InChIInChI=1S/C21H17ClN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyBPEXTJBAXWIDOQ-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.44
Rot. Bonds3

About 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 30849829) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID30849829
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4cccc(Cl)c4)csc3c2=O)c1
InChIInChI=1S/C21H17ClN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3
InChIKeyBPEXTJBAXWIDOQ-UHFFFAOYSA-N
XLogP5.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Chlorophenyl)-3-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994413
3-(2-Chlorophenyl)-7-phenylthieno[3,2-D]pyrimidin-4(3H)-one
CID 78324869
3-(3-Chlorophenyl)-7-phenylthieno[3,2-D]pyrimidin-4(3H)-one
CID 78324870
3-(4-Chlorophenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78324871
2-[5-(3,4-Dimethylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]acetonitrile
CID 2792011
6-(4-chlorophenyl)-3-{6-[(dimethylamino)methyl]-7,8-dihydro-2-naphthalenyl}thieno[3,2-d]pyrimidin-4(3H)-one
CID 11994911
5-(3,4-Dimethyl-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2792005
5-(4-Chlorophenyl)-6-methyl-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-4-o ne
CID 733954
2-[3-Benzyl-5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1536877
3-[(3-Chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45220930
3-[(1R)-2-amino-1-phenylethyl]-7-(2-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 155533298
2-[(3-chlorobenzyl)sulfanyl]-3-(3-methoxypropyl)[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 2134793

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 30849829) is 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(Cn2cnc3c(-c4cccc(Cl)c4)csc3c2=O)c1.
What is the InChIKey of 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BPEXTJBAXWIDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-13-6-7-14(2)16(8-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-4-3-5-17(22)9-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 380.90 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30849829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).