2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine

C16H15ClN2S2 — CID 103322933

IUPAC2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Sc3ccc(C)c(C)c3)nc(Cl)nc2s1
InChIInChI=1S/C16H15ClN2S2/c1-4-11-8-13-14(20-11)18-16(17)19-15(13)21-12-6-5-9(2)10(3)7-12/h5-8H,4H2,1-3H3
InChIKeyJOJNWKLHBBREPN-UHFFFAOYSA-N
MW334.90 g/mol
LogP5.68
Rot. Bonds3

About 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine

2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine (PubChem CID 103322933) has the molecular formula C16H15ClN2S2 and a molecular weight of 334.90 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine
PubChem CID103322933
Molecular FormulaC16H15ClN2S2
Molecular Weight334.90 g/mol
Exact Mass334.04
IUPAC Name2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Sc3ccc(C)c(C)c3)nc(Cl)nc2s1
InChIInChI=1S/C16H15ClN2S2/c1-4-11-8-13-14(20-11)18-16(17)19-15(13)21-12-6-5-9(2)10(3)7-12/h5-8H,4H2,1-3H3
InChIKeyJOJNWKLHBBREPN-UHFFFAOYSA-N
XLogP5.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-ethyl-4-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 103323026
2-chloro-4-(3,4-dimethylphenyl)sulfanylpyrimidin-5-amine
CID 114044329
2-chloro-6-ethyl-N-[(4-methylthiophen-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103322136
2-chloro-6-ethyl-4-(2-methylphenoxy)thieno[2,3-d]pyrimidine
CID 103319922
4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
CID 93214032
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-ethylthieno[2,3-d]pyrimidin-2-amine
CID 103334745
2-chloro-6-ethyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066432
2-chloro-6-ethyl-4-(4-methylphenoxy)thieno[2,3-d]pyrimidine
CID 103319860
4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
CID 65144576
2-chloro-6-ethyl-N-[2-(4-fluorophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 82066429
4-[2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 82066376
2-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylphenol
CID 93214037

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine (CID 103322933) is 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine is CCc1cc2c(Sc3ccc(C)c(C)c3)nc(Cl)nc2s1.
What is the InChIKey of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine?
The InChIKey is JOJNWKLHBBREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S2/c1-4-11-8-13-14(20-11)18-16(17)19-15(13)21-12-6-5-9(2)10(3)7-12/h5-8H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine?
2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine has a molecular weight of 334.90 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-6-ethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 103322933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).