ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C17H23N3O3S — CID 7998208

IUPACethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-4-23-17(22)14-9(2)13-15(18-10(3)19-16(13)24-14)20-11-5-7-12(21)8-6-11/h11-12,21H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyIGFITIBRCPPFTB-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7998208) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7998208
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C
InChIInChI=1S/C17H23N3O3S/c1-4-23-17(22)14-9(2)13-15(18-10(3)19-16(13)24-14)20-11-5-7-12(21)8-6-11/h11-12,21H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyIGFITIBRCPPFTB-UHFFFAOYSA-N
XLogP3.20
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 7998208) is ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C.
What is the InChIKey of ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IGFITIBRCPPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-23-17(22)14-9(2)13-15(18-10(3)19-16(13)24-14)20-11-5-7-12(21)8-6-11/h11-12,21H,4-8H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7998208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).