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

C21H29N3O5S — CID 29073950

IUPACethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCOCC2)c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H29N3O5S/c1-3-29-17(25)13-24-19(26)18-15-12-14(2)4-5-16(15)30-20(18)23(21(24)27)7-6-22-8-10-28-11-9-22/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyKDWMRUUDLLOQKR-AWEZNQCLSA-N
MW435.55 g/mol
LogP1.24
Rot. Bonds6

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

ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 29073950) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
PubChem CID29073950
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCOCC2)c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H29N3O5S/c1-3-29-17(25)13-24-19(26)18-15-12-14(2)4-5-16(15)30-20(18)23(21(24)27)7-6-22-8-10-28-11-9-22/h14H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyKDWMRUUDLLOQKR-AWEZNQCLSA-N
XLogP1.24
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (CID 29073950) is ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCOCC2)c1=O)CC[C@H](C)C3.
What is the InChIKey of ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is KDWMRUUDLLOQKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-3-29-17(25)13-24-19(26)18-15-12-14(2)4-5-16(15)30-20(18)23(21(24)27)7-6-22-8-10-28-11-9-22/h14H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 435.55 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S)-6-methyl-1-(2-morpholin-4-ylethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 29073950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).