(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

C23H32N2O3S — CID 28690991

IUPAC(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1nc2sc3c(c2c(=O)n1CC(=O)OC1CCC(C(C)(C)C)CC1)CCCC3
InChIInChI=1S/C23H32N2O3S/c1-14-24-21-20(17-7-5-6-8-18(17)29-21)22(27)25(14)13-19(26)28-16-11-9-15(10-12-16)23(2,3)4/h15-16H,5-13H2,1-4H3
InChIKeyRSNDUUWOHBUSPX-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.79
Rot. Bonds3

About (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 28690991) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
PubChem CID28690991
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1nc2sc3c(c2c(=O)n1CC(=O)OC1CCC(C(C)(C)C)CC1)CCCC3
InChIInChI=1S/C23H32N2O3S/c1-14-24-21-20(17-7-5-6-8-18(17)29-21)22(27)25(14)13-19(26)28-16-11-9-15(10-12-16)23(2,3)4/h15-16H,5-13H2,1-4H3
InChIKeyRSNDUUWOHBUSPX-UHFFFAOYSA-N
XLogP4.79
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-N-methyl-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28690883
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690854
2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230
2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28691062
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28690845
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28690866
N-(2,4-difluorophenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4121399
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
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 28690991) is (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is Cc1nc2sc3c(c2c(=O)n1CC(=O)OC1CCC(C(C)(C)C)CC1)CCCC3.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is RSNDUUWOHBUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-14-24-21-20(17-7-5-6-8-18(17)29-21)22(27)25(14)13-19(26)28-16-11-9-15(10-12-16)23(2,3)4/h15-16H,5-13H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
(4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 416.59 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 28690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).