5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H17ClN6OS2 — CID 55869073

IUPAC5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)nn2c(C)c1C
InChIInChI=1S/C21H17ClN6OS2/c1-10-11(2)23-20-26-21(27-28(20)12(10)3)31-9-16-24-18(29)17-14(8-30-19(17)25-16)13-6-4-5-7-15(13)22/h4-8H,9H2,1-3H3,(H,24,25,29)
InChIKeyKBTMTWUFPHHYKG-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.96
Rot. Bonds4

About 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55869073) has the molecular formula C21H17ClN6OS2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55869073
Molecular FormulaC21H17ClN6OS2
Molecular Weight469.00 g/mol
Exact Mass468.06
IUPAC Name5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)nn2c(C)c1C
InChIInChI=1S/C21H17ClN6OS2/c1-10-11(2)23-20-26-21(27-28(20)12(10)3)31-9-16-24-18(29)17-14(8-30-19(17)25-16)13-6-4-5-7-15(13)22/h4-8H,9H2,1-3H3,(H,24,25,29)
InChIKeyKBTMTWUFPHHYKG-UHFFFAOYSA-N
XLogP4.96
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 24630087
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629850
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574543
5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55869073) is 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1nc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)nn2c(C)c1C.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KBTMTWUFPHHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS2/c1-10-11(2)23-20-26-21(27-28(20)12(10)3)31-9-16-24-18(29)17-14(8-30-19(17)25-16)13-6-4-5-7-15(13)22/h4-8H,9H2,1-3H3,(H,24,25,29).
What are the key properties of 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 469.00 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55869073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).