3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H19ClN2O3S2 — CID 2372997

IUPAC3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Cl)cccc1-n1c(S[C@H]2CCOC2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H19ClN2O3S2/c1-11-13(22)6-4-7-14(11)24-19(25)17-12-5-2-3-8-15(12)28-18(17)23-21(24)29-16-9-10-27-20(16)26/h4,6-7,16H,2-3,5,8-10H2,1H3/t16-/m0/s1
InChIKeyQRGRTWJYEMJIKF-INIZCTEOSA-N
MW446.98 g/mol
LogP4.70
Rot. Bonds3

About 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2372997) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2372997
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Name3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1c(Cl)cccc1-n1c(S[C@H]2CCOC2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H19ClN2O3S2/c1-11-13(22)6-4-7-14(11)24-19(25)17-12-5-2-3-8-15(12)28-18(17)23-21(24)29-16-9-10-27-20(16)26/h4,6-7,16H,2-3,5,8-10H2,1H3/t16-/m0/s1
InChIKeyQRGRTWJYEMJIKF-INIZCTEOSA-N
XLogP4.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(2-fluorophenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602161
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
5-[(3R)-2-oxooxolan-3-yl]sulfanyl-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2545364
2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4215419
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3919760
N-(5-chloro-2-methoxyphenyl)-2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 23909635
3-(2,3-dimethylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7419018
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 17394319
(3R)-3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 7888148
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24590090

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2372997) is 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1c(Cl)cccc1-n1c(S[C@H]2CCOC2=O)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QRGRTWJYEMJIKF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c1-11-13(22)6-4-7-14(11)24-19(25)17-12-5-2-3-8-15(12)28-18(17)23-21(24)29-16-9-10-27-20(16)26/h4,6-7,16H,2-3,5,8-10H2,1H3/t16-/m0/s1.
What are the key properties of 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 446.98 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2372997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).