4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C15H15ClN2S3 — CID 63537714

IUPAC4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCC(C)CSCc1nc(Cl)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C15H15ClN2S3/c1-9(2)6-19-8-12-17-14(16)13-10(7-21-15(13)18-12)11-4-3-5-20-11/h3-5,7,9H,6,8H2,1-2H3
InChIKeyJYAHHQCURPBXSZ-UHFFFAOYSA-N
MW354.95 g/mol
LogP5.96
Rot. Bonds5

About 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 63537714) has the molecular formula C15H15ClN2S3 and a molecular weight of 354.95 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID63537714
Molecular FormulaC15H15ClN2S3
Molecular Weight354.95 g/mol
Exact Mass354.01
IUPAC Name4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCC(C)CSCc1nc(Cl)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C15H15ClN2S3/c1-9(2)6-19-8-12-17-14(16)13-10(7-21-15(13)18-12)11-4-3-5-20-11/h3-5,7,9H,6,8H2,1-2H3
InChIKeyJYAHHQCURPBXSZ-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 63537714) is 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is CC(C)CSCc1nc(Cl)c2c(-c3cccs3)csc2n1.
What is the InChIKey of 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is JYAHHQCURPBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S3/c1-9(2)6-19-8-12-17-14(16)13-10(7-21-15(13)18-12)11-4-3-5-20-11/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 354.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpropylsulfanylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 63537714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).