4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile

C23H23N3O2S2 — CID 2339808

IUPAC4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
SMILESCC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H23N3O2S2/c1-14(2)12-26-22(28)20-17-5-3-4-6-19(17)30-21(20)25-23(26)29-13-18(27)16-9-7-15(11-24)8-10-16/h7-10,14H,3-6,12-13H2,1-2H3
InChIKeyQPFRLTVTFBCBEF-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.84
Rot. Bonds6

About 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile

4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile (PubChem CID 2339808) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
PubChem CID2339808
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
SMILESCC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H23N3O2S2/c1-14(2)12-26-22(28)20-17-5-3-4-6-19(17)30-21(20)25-23(26)29-13-18(27)16-9-7-15(11-24)8-10-16/h7-10,14H,3-6,12-13H2,1-2H3
InChIKeyQPFRLTVTFBCBEF-UHFFFAOYSA-N
XLogP4.84
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile with MolForge

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Related Compounds

11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2379948
N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 31128404
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809710
3-(3-methylbutyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4024448
3-(2-methoxyethyl)-2-phenacylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2706229
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3635386
11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
CID 145041596
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile (CID 2339808) is 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile is CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The InChIKey is QPFRLTVTFBCBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-14(2)12-26-22(28)20-17-5-3-4-6-19(17)30-21(20)25-23(26)29-13-18(27)16-9-7-15(11-24)8-10-16/h7-10,14H,3-6,12-13H2,1-2H3.
What are the key properties of 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile has a molecular weight of 437.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 2339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).