2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile

C15H11N3OS2 — CID 7674256

IUPAC2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
SMILESCOc1ccc(-c2csc3ncnc(SCC#N)c23)cc1
InChIInChI=1S/C15H11N3OS2/c1-19-11-4-2-10(3-5-11)12-8-21-15-13(12)14(17-9-18-15)20-7-6-16/h2-5,8-9H,7H2,1H3
InChIKeyFXBHDHJSPFRXCJ-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.98
Rot. Bonds4

About 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile

2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile (PubChem CID 7674256) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
PubChem CID7674256
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
SMILESCOc1ccc(-c2csc3ncnc(SCC#N)c23)cc1
InChIInChI=1S/C15H11N3OS2/c1-19-11-4-2-10(3-5-11)12-8-21-15-13(12)14(17-9-18-15)20-7-6-16/h2-5,8-9H,7H2,1H3
InChIKeyFXBHDHJSPFRXCJ-UHFFFAOYSA-N
XLogP3.98
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-4-prop-2-enylsulfanylthieno[2,3-d]pyrimidine
CID 7674257
4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 2024163
ethyl 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 44636139
5-(4-methoxyphenyl)-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 24653620
2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile
CID 9245447
5-(4-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 2214638
N-(2-methoxyethyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2116537
(2S)-1-N-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
CID 166304017
N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24623849
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24565688
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile?
The IUPAC name of 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile (CID 7674256) is 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile is COc1ccc(-c2csc3ncnc(SCC#N)c23)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile?
The InChIKey is FXBHDHJSPFRXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS2/c1-19-11-4-2-10(3-5-11)12-8-21-15-13(12)14(17-9-18-15)20-7-6-16/h2-5,8-9H,7H2,1H3.
What are the key properties of 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile?
2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile has a molecular weight of 313.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile is sourced from PubChem (CID 7674256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).