4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine

C15H13ClN2S2 — CID 65144576

IUPAC4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Cl)nc(CSc3ccccc3)nc2s1
InChIInChI=1S/C15H13ClN2S2/c1-2-10-8-12-14(16)17-13(18-15(12)20-10)9-19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeyGSYBTFXADFDKSV-UHFFFAOYSA-N
MW320.87 g/mol
LogP5.20
Rot. Bonds4

About 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine

4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 65144576) has the molecular formula C15H13ClN2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
PubChem CID65144576
Molecular FormulaC15H13ClN2S2
Molecular Weight320.87 g/mol
Exact Mass320.02
IUPAC Name4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESCCc1cc2c(Cl)nc(CSc3ccccc3)nc2s1
InChIInChI=1S/C15H13ClN2S2/c1-2-10-8-12-14(16)17-13(18-15(12)20-10)9-19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeyGSYBTFXADFDKSV-UHFFFAOYSA-N
XLogP5.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine (CID 65144576) is 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine is CCc1cc2c(Cl)nc(CSc3ccccc3)nc2s1.
What is the InChIKey of 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is GSYBTFXADFDKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S2/c1-2-10-8-12-14(16)17-13(18-15(12)20-10)9-19-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3.
What are the key properties of 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine?
4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 320.87 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 65144576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).