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

C23H23ClN2O2S2 — CID 4214054

IUPAC3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(SC4CCCCC4=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C23H23ClN2O2S2/c1-13-6-11-16-19(12-13)29-21-20(16)22(28)26(15-9-7-14(24)8-10-15)23(25-21)30-18-5-3-2-4-17(18)27/h7-10,13,18H,2-6,11-12H2,1H3
InChIKeyRECQMBYHGCRFQN-UHFFFAOYSA-N
MW459.04 g/mol
LogP5.83
Rot. Bonds3

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

3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4214054) has the molecular formula C23H23ClN2O2S2 and a molecular weight of 459.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4214054
Molecular FormulaC23H23ClN2O2S2
Molecular Weight459.04 g/mol
Exact Mass458.09
IUPAC Name3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(SC4CCCCC4=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C23H23ClN2O2S2/c1-13-6-11-16-19(12-13)29-21-20(16)22(28)26(15-9-7-14(24)8-10-15)23(25-21)30-18-5-3-2-4-17(18)27/h7-10,13,18H,2-6,11-12H2,1H3
InChIKeyRECQMBYHGCRFQN-UHFFFAOYSA-N
XLogP5.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3919760
2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3575184
(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
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6599719
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
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
3-(4-bromophenyl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2853990
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280
(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41117204

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4214054) is 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(SC4CCCCC4=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RECQMBYHGCRFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S2/c1-13-6-11-16-19(12-13)29-21-20(16)22(28)26(15-9-7-14(24)8-10-15)23(25-21)30-18-5-3-2-4-17(18)27/h7-10,13,18H,2-6,11-12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 459.04 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4214054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).