7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H20N4O2S2 — CID 4287435

IUPAC7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H20N4O2S2/c1-11-7-8-13-15(9-11)29-19-17(13)18(26)23-16(24-19)10-28-21-22-14-6-4-3-5-12(14)20(27)25(21)2/h3-6,11H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyLGCVSJWUQJHUJD-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.65
Rot. Bonds3

About 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4287435) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4287435
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H20N4O2S2/c1-11-7-8-13-15(9-11)29-19-17(13)18(26)23-16(24-19)10-28-21-22-14-6-4-3-5-12(14)20(27)25(21)2/h3-6,11H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyLGCVSJWUQJHUJD-UHFFFAOYSA-N
XLogP3.65
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7756425
methyl-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135785215
(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460231
(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1250028
10-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3642796
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2417217
(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160
N-methyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-phenylacetamide
CID 8928844
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
(7S)-7-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7876979

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4C)[nH]c(=O)c23)C1.
What is the InChIKey of 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LGCVSJWUQJHUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-11-7-8-13-15(9-11)29-19-17(13)18(26)23-16(24-19)10-28-21-22-14-6-4-3-5-12(14)20(27)25(21)2/h3-6,11H,7-10H2,1-2H3,(H,23,24,26).
What are the key properties of 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 424.55 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4287435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).