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

C22H21ClN4O2S2 — CID 135738006

IUPAC2-[(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
SMILESCCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H21ClN4O2S2/c1-3-27-21(29)18-14-6-4-11(2)8-16(14)31-20(18)26-22(27)30-10-17-24-15-9-12(23)5-7-13(15)19(28)25-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,24,25,28)
InChIKeyZINPGYAMHJLWTI-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.78
Rot. Bonds4

About 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

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 (PubChem CID 135738006) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID135738006
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC Name2-[(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
SMILESCCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C22H21ClN4O2S2/c1-3-27-21(29)18-14-6-4-11(2)8-16(14)31-20(18)26-22(27)30-10-17-24-15-9-12(23)5-7-13(15)19(28)25-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,24,25,28)
InChIKeyZINPGYAMHJLWTI-UHFFFAOYSA-N
XLogP4.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
11-ethyl-10-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135609265
3-butyl-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135737707
(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2376277
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4287435
(7S)-3-ethyl-7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27713659
N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
CID 7995720
N-cyclohexyl-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7994699
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 9406050
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46810746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 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?
The InChIKey is ZINPGYAMHJLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c1-3-27-21(29)18-14-6-4-11(2)8-16(14)31-20(18)26-22(27)30-10-17-24-15-9-12(23)5-7-13(15)19(28)25-17/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 473.02 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135738006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).