cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21N3O2S2 — CID 22597600

IUPACcyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc(-c2ccccc2)c2c(N)c(C(=O)OC3CCCCC3)sc2n1
InChIInChI=1S/C20H21N3O2S2/c1-26-20-22-16(12-8-4-2-5-9-12)14-15(21)17(27-18(14)23-20)19(24)25-13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11,21H2,1H3
InChIKeyXIPJTEJERUKIEI-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.15
Rot. Bonds4

About cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 22597600) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID22597600
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Namecyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCSc1nc(-c2ccccc2)c2c(N)c(C(=O)OC3CCCCC3)sc2n1
InChIInChI=1S/C20H21N3O2S2/c1-26-20-22-16(12-8-4-2-5-9-12)14-15(21)17(27-18(14)23-20)19(24)25-13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11,21H2,1H3
InChIKeyXIPJTEJERUKIEI-UHFFFAOYSA-N
XLogP5.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate (CID 22597600) is cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate is CSc1nc(-c2ccccc2)c2c(N)c(C(=O)OC3CCCCC3)sc2n1.
What is the InChIKey of cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XIPJTEJERUKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-26-20-22-16(12-8-4-2-5-9-12)14-15(21)17(27-18(14)23-20)19(24)25-13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11,21H2,1H3.
What are the key properties of cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22597600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).