2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H23ClN4O2S2 — CID 3971450

IUPAC2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23ClN4O2S2/c1-11(2)7-8-27-21(29)15-6-5-14(23)9-16(15)24-22(27)30-10-17-25-19(28)18-12(3)13(4)31-20(18)26-17/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,26,28)
InChIKeyYGPITRQGMACFGJ-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.30
Rot. Bonds6

About 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3971450) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3971450
Molecular FormulaC22H23ClN4O2S2
Molecular Weight475.04 g/mol
Exact Mass474.10
IUPAC Name2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23ClN4O2S2/c1-11(2)7-8-27-21(29)15-6-5-14(23)9-16(15)24-22(27)30-10-17-25-19(28)18-12(3)13(4)31-20(18)26-17/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,26,28)
InChIKeyYGPITRQGMACFGJ-UHFFFAOYSA-N
XLogP5.30
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135737707
5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7988044
2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16510031
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3988678
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
7-chloro-3-(3-methylbutyl)-2-(1-pyridin-3-ylethylsulfanyl)quinazolin-4-one
CID 55812248
2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3508697
2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
CID 24558182
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 3971450) is 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YGPITRQGMACFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c1-11(2)7-8-27-21(29)15-6-5-14(23)9-16(15)24-22(27)30-10-17-25-19(28)18-12(3)13(4)31-20(18)26-17/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,26,28).
What are the key properties of 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.04 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3971450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).