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

C19H29ClN4OS — CID 120771987

IUPAC2-[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
SMILESCC1CCc2c(sc3nc(C(C)N4CCC(C)(CN)C4)[nH]c(=O)c23)C1.Cl
InChIInChI=1S/C19H28N4OS.ClH/c1-11-4-5-13-14(8-11)25-18-15(13)17(24)21-16(22-18)12(2)23-7-6-19(3,9-20)10-23;/h11-12H,4-10,20H2,1-3H3,(H,21,22,24);1H
InChIKeyBOEMZFHGNSVKOG-UHFFFAOYSA-N
MW396.99 g/mol
LogP3.26
Rot. Bonds3

About 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

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 (PubChem CID 120771987) has the molecular formula C19H29ClN4OS and a molecular weight of 396.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID120771987
Molecular FormulaC19H29ClN4OS
Molecular Weight396.99 g/mol
Exact Mass396.18
IUPAC Name2-[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
SMILESCC1CCc2c(sc3nc(C(C)N4CCC(C)(CN)C4)[nH]c(=O)c23)C1.Cl
InChIInChI=1S/C19H28N4OS.ClH/c1-11-4-5-13-14(8-11)25-18-15(13)17(24)21-16(22-18)12(2)23-7-6-19(3,9-20)10-23;/h11-12H,4-10,20H2,1-3H3,(H,21,22,24);1H
InChIKeyBOEMZFHGNSVKOG-UHFFFAOYSA-N
XLogP3.26
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(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
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
(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
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-(4-benzoylpiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16583016
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
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
(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc(C(C)N4CCC(C)(CN)C4)[nH]c(=O)c23)C1.Cl.
What is the InChIKey of 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?
The InChIKey is BOEMZFHGNSVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.ClH/c1-11-4-5-13-14(8-11)25-18-15(13)17(24)21-16(22-18)12(2)23-7-6-19(3,9-20)10-23;/h11-12H,4-10,20H2,1-3H3,(H,21,22,24);1H.
What are the key properties of 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?
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 has a molecular weight of 396.99 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120771987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).