1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C18H23N3O3S — CID 119904420

IUPAC1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCc2c(sc3nc(C(C)N4CCC(C(=O)O)C4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H23N3O3S/c1-9-3-4-12-13(7-9)25-17-14(12)16(22)19-15(20-17)10(2)21-6-5-11(8-21)18(23)24/h9-11H,3-8H2,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyCOEBWHRWSOVGNL-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.58
Rot. Bonds3

About 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904420) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904420
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCc2c(sc3nc(C(C)N4CCC(C(=O)O)C4)[nH]c(=O)c23)C1
InChIInChI=1S/C18H23N3O3S/c1-9-3-4-12-13(7-9)25-17-14(12)16(22)19-15(20-17)10(2)21-6-5-11(8-21)18(23)24/h9-11H,3-8H2,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyCOEBWHRWSOVGNL-UHFFFAOYSA-N
XLogP2.58
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidine-3-carboxylic acid
CID 122121662
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111332520
(3S)-1-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperidine-3-carboxamide
CID 8585411
2-[1-(4-benzoylpiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16583016
(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31481004
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586144
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46444665
2-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120771987
7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17493397
7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46807735

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 119904420) is 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CC1CCc2c(sc3nc(C(C)N4CCC(C(=O)O)C4)[nH]c(=O)c23)C1.
What is the InChIKey of 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is COEBWHRWSOVGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-9-3-4-12-13(7-9)25-17-14(12)16(22)19-15(20-17)10(2)21-6-5-11(8-21)18(23)24/h9-11H,3-8H2,1-2H3,(H,23,24)(H,19,20,22).
What are the key properties of 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).