6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

C21H14ClN5OS — CID 16719281

IUPAC6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H14ClN5OS/c22-16-5-3-15(4-6-16)19-9-18-20(29-19)21(28)27(13-24-18)17-7-1-14(2-8-17)10-26-12-23-11-25-26/h1-9,11-13H,10H2
InChIKeyREDFXZGVTXZSGU-UHFFFAOYSA-N
MW419.90 g/mol
LogP4.41
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 16719281) has the molecular formula C21H14ClN5OS and a molecular weight of 419.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID16719281
Molecular FormulaC21H14ClN5OS
Molecular Weight419.90 g/mol
Exact Mass419.06
IUPAC Name6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H14ClN5OS/c22-16-5-3-15(4-6-16)19-9-18-20(29-19)21(28)27(13-24-18)17-7-1-14(2-8-17)10-26-12-23-11-25-26/h1-9,11-13H,10H2
InChIKeyREDFXZGVTXZSGU-UHFFFAOYSA-N
XLogP4.41
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 24969323
(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994783
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 59239866
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696538

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 16719281) is 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is REDFXZGVTXZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5OS/c22-16-5-3-15(4-6-16)19-9-18-20(29-19)21(28)27(13-24-18)17-7-1-14(2-8-17)10-26-12-23-11-25-26/h1-9,11-13H,10H2.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 419.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16719281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).