propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate

C21H29N3O3S — CID 23410906

IUPACpropan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCC(C)OC(=O)C(C)n1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H29N3O3S/c1-13(2)27-21(26)14(3)24-17(12-23-10-6-7-11-23)22-19-18(20(24)25)15-8-4-5-9-16(15)28-19/h13-14H,4-12H2,1-3H3
InChIKeyLPDOFKFQUXNRQJ-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.45
Rot. Bonds5

About propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate

propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 23410906) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID23410906
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Namepropan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCC(C)OC(=O)C(C)n1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H29N3O3S/c1-13(2)27-21(26)14(3)24-17(12-23-10-6-7-11-23)22-19-18(20(24)25)15-8-4-5-9-16(15)28-19/h13-14H,4-12H2,1-3H3
InChIKeyLPDOFKFQUXNRQJ-UHFFFAOYSA-N
XLogP3.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate with MolForge

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Related Compounds

propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411687
3-[2-(azepan-1-yl)-2-oxoethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23410604
2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
CID 2121595
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
CID 4162810
3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10834422
diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 23410422
N-(oxolan-2-ylmethyl)-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 23410669
3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411576
N-(3-chloro-4-methoxyphenyl)-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 23409475
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate (CID 23410906) is propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate is CC(C)OC(=O)C(C)n1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is LPDOFKFQUXNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13(2)27-21(26)14(3)24-17(12-23-10-6-7-11-23)22-19-18(20(24)25)15-8-4-5-9-16(15)28-19/h13-14H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate?
propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 403.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 23410906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).