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

C19H18ClN3O2S2 — CID 2597803

IUPAC2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl
InChIInChI=1S/C19H18ClN3O2S2/c1-10-6-7-11(8-13(10)20)23-18(25)16-12-4-2-3-5-14(12)27-17(16)22-19(23)26-9-15(21)24/h6-8H,2-5,9H2,1H3,(H2,21,24)
InChIKeyDQIIXNTYKQYPEU-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.87
Rot. Bonds4

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

2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2597803) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2597803
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl
InChIInChI=1S/C19H18ClN3O2S2/c1-10-6-7-11(8-13(10)20)23-18(25)16-12-4-2-3-5-14(12)27-17(16)22-19(23)26-9-15(21)24/h6-8H,2-5,9H2,1H3,(H2,21,24)
InChIKeyDQIIXNTYKQYPEU-UHFFFAOYSA-N
XLogP3.87
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
3-(3-chloro-4-methylphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4679680
2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4206440
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-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4270186
N-carbamoyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2691108
N-(cyclopropylmethyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 31489033
11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424164
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
(2R)-2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2548918
2-[[(7R)-3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7808394

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2597803) is 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1Cl.
What is the InChIKey of 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DQIIXNTYKQYPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-10-6-7-11(8-13(10)20)23-18(25)16-12-4-2-3-5-14(12)27-17(16)22-19(23)26-9-15(21)24/h6-8H,2-5,9H2,1H3,(H2,21,24).
What are the key properties of 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 419.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2597803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).