ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate

C21H28N2O5S — CID 42582229

IUPACethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n([C@H]2CCOC(C)(C)C2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H28N2O5S/c1-4-27-16(24)12-22-19-17(14-7-5-6-8-15(14)29-19)18(25)23(20(22)26)13-9-10-28-21(2,3)11-13/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyFOZGOMNNEYUOLB-ZDUSSCGKSA-N
MW420.53 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate

ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate (PubChem CID 42582229) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
PubChem CID42582229
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nameethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n([C@H]2CCOC(C)(C)C2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H28N2O5S/c1-4-27-16(24)12-22-19-17(14-7-5-6-8-15(14)29-19)18(25)23(20(22)26)13-9-10-28-21(2,3)11-13/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyFOZGOMNNEYUOLB-ZDUSSCGKSA-N
XLogP2.80
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate (CID 42582229) is ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1c(=O)n([C@H]2CCOC(C)(C)C2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The InChIKey is FOZGOMNNEYUOLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-27-16(24)12-22-19-17(14-7-5-6-8-15(14)29-19)18(25)23(20(22)26)13-9-10-28-21(2,3)11-13/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate has a molecular weight of 420.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 42582229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).