3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H24N2O2S2 — CID 2247876

IUPAC3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H24N2O2S2/c1-2-3-13-24-21(26)19-16-11-7-8-12-18(16)28-20(19)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyTWCBFEGAWJJNSP-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.11
Rot. Bonds7

About 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2247876) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2247876
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H24N2O2S2/c1-2-3-13-24-21(26)19-16-11-7-8-12-18(16)28-20(19)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyTWCBFEGAWJJNSP-UHFFFAOYSA-N
XLogP5.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347756
(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 709170
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605
N-(5-methyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)benzamide
CID 2809909
5-Phenyl-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 731336
2-(ethylsulfanyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1118016
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2247876) is 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TWCBFEGAWJJNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-2-3-13-24-21(26)19-16-11-7-8-12-18(16)28-20(19)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3.
What are the key properties of 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 412.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2247876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).