2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C15H11N3OS2 — CID 33337718

IUPAC2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccccc2C#N)nc2ccsc2c1=O
InChIInChI=1S/C15H11N3OS2/c1-18-14(19)13-12(6-7-20-13)17-15(18)21-9-11-5-3-2-4-10(11)8-16/h2-7H,9H2,1H3
InChIKeyAYTZPNDJIKYWRS-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.16
Rot. Bonds3

About 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile

2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 33337718) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID33337718
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccccc2C#N)nc2ccsc2c1=O
InChIInChI=1S/C15H11N3OS2/c1-18-14(19)13-12(6-7-20-13)17-15(18)21-9-11-5-3-2-4-10(11)8-16/h2-7H,9H2,1H3
InChIKeyAYTZPNDJIKYWRS-UHFFFAOYSA-N
XLogP3.16
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-ethoxyphenyl)methylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17409555
3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-methyl-2-(pyridin-3-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 35194544
3-methyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33337407
methyl 3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 33346912
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 46661407
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 46660981
4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591672
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 33337718) is 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2ccccc2C#N)nc2ccsc2c1=O.
What is the InChIKey of 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is AYTZPNDJIKYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c1-18-14(19)13-12(6-7-20-13)17-15(18)21-9-11-5-3-2-4-10(11)8-16/h2-7H,9H2,1H3.
What are the key properties of 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 313.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 33337718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).