(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H24N2O2S2 — CID 7995859

IUPAC(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C19H24N2O2S2/c1-3-21-18(23)16-12-9-8-11(2)10-15(12)24-17(16)20-19(21)25-14-7-5-4-6-13(14)22/h11,14H,3-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyVCNIJWUHVYAGNG-FZMZJTMJSA-N
MW376.55 g/mol
LogP4.21
Rot. Bonds3

About (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7995859) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7995859
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C19H24N2O2S2/c1-3-21-18(23)16-12-9-8-11(2)10-15(12)24-17(16)20-19(21)25-14-7-5-4-6-13(14)22/h11,14H,3-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyVCNIJWUHVYAGNG-FZMZJTMJSA-N
XLogP4.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4214054
(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
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
11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681563
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823880
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
(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995877
(7S)-3-ethyl-7-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995880
(7S)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823820
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
10-[(1S)-2-oxocyclopentyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2678687

Frequently Asked Questions

What is the IUPAC name of (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7995859) is (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(S[C@H]2CCCCC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VCNIJWUHVYAGNG-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-3-21-18(23)16-12-9-8-11(2)10-15(12)24-17(16)20-19(21)25-14-7-5-4-6-13(14)22/h11,14H,3-10H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 376.55 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7995859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).