3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C21H21ClN4O2S2 — CID 135737707

IUPAC3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H21ClN4O2S2/c1-4-5-8-26-20(28)17-11(2)12(3)30-19(17)25-21(26)29-10-16-23-15-9-13(22)6-7-14(15)18(27)24-16/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,24,27)
InChIKeySASMRNOCWHYHLP-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.06
Rot. Bonds6

About 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135737707) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID135737707
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC Name3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H21ClN4O2S2/c1-4-5-8-26-20(28)17-11(2)12(3)30-19(17)25-21(26)29-10-16-23-15-9-13(22)6-7-14(15)18(27)24-16/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,24,27)
InChIKeySASMRNOCWHYHLP-UHFFFAOYSA-N
XLogP5.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3971450
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135738006
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
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135729981
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7359984
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 16542437
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 40782023
3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35355941

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 135737707) is 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCCCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SASMRNOCWHYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-4-5-8-26-20(28)17-11(2)12(3)30-19(17)25-21(26)29-10-16-23-15-9-13(22)6-7-14(15)18(27)24-16/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,24,27).
What are the key properties of 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 461.01 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135737707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).