(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H22N4OS2 — CID 1250028

IUPAC(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2ccccc2nc1CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3
InChIInChI=1S/C22H22N4OS2/c1-12-8-9-14-18(10-12)29-20-19(14)21(27)26(3)22(25-20)28-11-17-13(2)23-15-6-4-5-7-16(15)24-17/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyRGJAFDUJEYIZDO-LBPRGKRZSA-N
MW422.58 g/mol
LogP4.66
Rot. Bonds3

About (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1250028) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1250028
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2ccccc2nc1CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3
InChIInChI=1S/C22H22N4OS2/c1-12-8-9-14-18(10-12)29-20-19(14)21(27)26(3)22(25-20)28-11-17-13(2)23-15-6-4-5-7-16(15)24-17/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyRGJAFDUJEYIZDO-LBPRGKRZSA-N
XLogP4.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1300781
(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
7,20-dimethyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3708817
2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803
3-(2-fluorophenyl)-7-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42936223
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577744
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4532436
(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170597
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141

Frequently Asked Questions

What is the IUPAC name of (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2ccccc2nc1CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3.
What is the InChIKey of (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RGJAFDUJEYIZDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-12-8-9-14-18(10-12)29-20-19(14)21(27)26(3)22(25-20)28-11-17-13(2)23-15-6-4-5-7-16(15)24-17/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 422.58 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,7-dimethyl-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1250028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).