ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

C22H28N2O5S — CID 3555998

IUPACethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(c2c(=O)n1CC(=O)OC1CCCCC1)CCC(C)C3
InChIInChI=1S/C22H28N2O5S/c1-3-28-22(27)19-23-20-18(15-10-9-13(2)11-16(15)30-20)21(26)24(19)12-17(25)29-14-7-5-4-6-8-14/h13-14H,3-12H2,1-2H3
InChIKeyBDGOSGNOPIVMOR-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.64
Rot. Bonds5

About ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 3555998) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID3555998
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(c2c(=O)n1CC(=O)OC1CCCCC1)CCC(C)C3
InChIInChI=1S/C22H28N2O5S/c1-3-28-22(27)19-23-20-18(15-10-9-13(2)11-16(15)30-20)21(26)24(19)12-17(25)29-14-7-5-4-6-8-14/h13-14H,3-12H2,1-2H3
InChIKeyBDGOSGNOPIVMOR-UHFFFAOYSA-N
XLogP3.64
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773
(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 28690991
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
ethyl 6-methyl-2-[[2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23410305
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
ethyl (5R,13R)-5-methyl-16-oxo-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-13-carboxylate
CID 26415289
N-cyclohexyl-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7994699
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 3555998) is ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc2sc3c(c2c(=O)n1CC(=O)OC1CCCCC1)CCC(C)C3.
What is the InChIKey of ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is BDGOSGNOPIVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-28-22(27)19-23-20-18(15-10-9-13(2)11-16(15)30-20)21(26)24(19)12-17(25)29-14-7-5-4-6-8-14/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclohexyloxy-2-oxoethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 3555998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).