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

C13H15ClN2S2 — CID 62188998

IUPAC4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESClc1nc(CSC2CCCCC2)nc2sccc12
InChIInChI=1S/C13H15ClN2S2/c14-12-10-6-7-17-13(10)16-11(15-12)8-18-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyODURDSIELVVRIS-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.91
Rot. Bonds3

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

4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 62188998) has the molecular formula C13H15ClN2S2 and a molecular weight of 298.86 g/mol. Its IUPAC name is 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine
PubChem CID62188998
Molecular FormulaC13H15ClN2S2
Molecular Weight298.86 g/mol
Exact Mass298.04
IUPAC Name4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine
SMILESClc1nc(CSC2CCCCC2)nc2sccc12
InChIInChI=1S/C13H15ClN2S2/c14-12-10-6-7-17-13(10)16-11(15-12)8-18-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyODURDSIELVVRIS-UHFFFAOYSA-N
XLogP4.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine (CID 62188998) is 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine is Clc1nc(CSC2CCCCC2)nc2sccc12.
What is the InChIKey of 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is ODURDSIELVVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S2/c14-12-10-6-7-17-13(10)16-11(15-12)8-18-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2.
What are the key properties of 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine?
4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 298.86 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclohexylsulfanylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 62188998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).