2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid

C15H12N2O2S3 — CID 162676425

IUPAC2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCSc1cccc(-c2cc3c(SCC(=O)O)ncnc3s2)c1
InChIInChI=1S/C15H12N2O2S3/c1-20-10-4-2-3-9(5-10)12-6-11-14(21-7-13(18)19)16-8-17-15(11)22-12/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyMNWOYBNZZSNGOO-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.26
Rot. Bonds5

About 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid

2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 162676425) has the molecular formula C15H12N2O2S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID162676425
Molecular FormulaC15H12N2O2S3
Molecular Weight348.47 g/mol
Exact Mass348.01
IUPAC Name2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCSc1cccc(-c2cc3c(SCC(=O)O)ncnc3s2)c1
InChIInChI=1S/C15H12N2O2S3/c1-20-10-4-2-3-9(5-10)12-6-11-14(21-7-13(18)19)16-8-17-15(11)22-12/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyMNWOYBNZZSNGOO-UHFFFAOYSA-N
XLogP4.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(tert-butylcarbamoyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4811737
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 4809970
4-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
CID 7674132
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
N-benzyl-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2090541
N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 16541521
N-(3-fluoro-4-methylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7906126
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2383941
(2R)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7558288
1-[4-(difluoromethoxy)phenyl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1228650
4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 16541507
5-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentan-1-ol
CID 60613933

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (CID 162676425) is 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid is CSc1cccc(-c2cc3c(SCC(=O)O)ncnc3s2)c1.
What is the InChIKey of 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is MNWOYBNZZSNGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S3/c1-20-10-4-2-3-9(5-10)12-6-11-14(21-7-13(18)19)16-8-17-15(11)22-12/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 348.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 162676425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).