(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H29N3OS — CID 42467704

IUPAC(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)CC(C)C)C3
InChIInChI=1S/C19H29N3OS/c1-5-6-9-22-12-20-18-17(19(22)23)15-8-7-14(10-16(15)24-18)21(4)11-13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyGBLBZCZYFMWXBA-AWEZNQCLSA-N
MW347.53 g/mol
LogP3.70
Rot. Bonds6

About (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42467704) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42467704
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)CC(C)C)C3
InChIInChI=1S/C19H29N3OS/c1-5-6-9-22-12-20-18-17(19(22)23)15-8-7-14(10-16(15)24-18)21(4)11-13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyGBLBZCZYFMWXBA-AWEZNQCLSA-N
XLogP3.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467706
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860071
(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42168318
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45199579
(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25328021
(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125176705
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567

Frequently Asked Questions

What is the IUPAC name of (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42467704) is (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)CC(C)C)C3.
What is the InChIKey of (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GBLBZCZYFMWXBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-5-6-9-22-12-20-18-17(19(22)23)15-8-7-14(10-16(15)24-18)21(4)11-13(2)3/h12-14H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 347.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42467704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).