4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine

C14H17ClN2S2 — CID 62721884

IUPAC4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine
SMILESCC1CCCC(SCc2nc(Cl)c3ccsc3n2)C1
InChIInChI=1S/C14H17ClN2S2/c1-9-3-2-4-10(7-9)19-8-12-16-13(15)11-5-6-18-14(11)17-12/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyMAFRGKSWYQDUEX-UHFFFAOYSA-N
MW312.89 g/mol
LogP5.16
Rot. Bonds3

About 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine

4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine (PubChem CID 62721884) has the molecular formula C14H17ClN2S2 and a molecular weight of 312.89 g/mol. Its IUPAC name is 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine
PubChem CID62721884
Molecular FormulaC14H17ClN2S2
Molecular Weight312.89 g/mol
Exact Mass312.05
IUPAC Name4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine
SMILESCC1CCCC(SCc2nc(Cl)c3ccsc3n2)C1
InChIInChI=1S/C14H17ClN2S2/c1-9-3-2-4-10(7-9)19-8-12-16-13(15)11-5-6-18-14(11)17-12/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyMAFRGKSWYQDUEX-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.89
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine (CID 62721884) is 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine is CC1CCCC(SCc2nc(Cl)c3ccsc3n2)C1.
What is the InChIKey of 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
The InChIKey is MAFRGKSWYQDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S2/c1-9-3-2-4-10(7-9)19-8-12-16-13(15)11-5-6-18-14(11)17-12/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine?
4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine has a molecular weight of 312.89 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methylcyclohexyl)sulfanylmethyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 62721884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).