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

C19H17N3OS2 — CID 4025611

IUPAC2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C19H17N3OS2/c1-12-6-8-13(9-7-12)22-18(23)16-14-4-2-3-5-15(14)25-17(16)21-19(22)24-11-10-20/h6-9H,2-5,11H2,1H3
InChIKeyUEDFWPHUTWZFSP-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.25
Rot. Bonds3

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

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 4025611) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID4025611
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C19H17N3OS2/c1-12-6-8-13(9-7-12)22-18(23)16-14-4-2-3-5-15(14)25-17(16)21-19(22)24-11-10-20/h6-9H,2-5,11H2,1H3
InChIKeyUEDFWPHUTWZFSP-UHFFFAOYSA-N
XLogP4.25
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
2-(2-Hydroxyethylsulfanyl)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 5295978
2-Hydrazino-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-one
CID 746520
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
7-methyl-3-(4-methylphenyl)-2-(prop-2-en-1-ylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902590
7-methyl-3-(4-methylphenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1902858
2-(ethylsulfanyl)-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1903900

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 4025611) is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is Cc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is UEDFWPHUTWZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-12-6-8-13(9-7-12)22-18(23)16-14-4-2-3-5-15(14)25-17(16)21-19(22)24-11-10-20/h6-9H,2-5,11H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 367.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 4025611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).