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

C20H22ClN3O2S — CID 25328021

IUPAC(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(CCO)[C@H]1CCc2c(sc3ncn(Cc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C20H22ClN3O2S/c1-23(8-9-25)14-6-7-15-17(10-14)27-19-18(15)20(26)24(12-22-19)11-13-4-2-3-5-16(13)21/h2-5,12,14,25H,6-11H2,1H3/t14-/m0/s1
InChIKeyFDXPZKPSNVNAFV-AWEZNQCLSA-N
MW403.94 g/mol
LogP2.94
Rot. Bonds5

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

(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 25328021) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID25328021
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(CCO)[C@H]1CCc2c(sc3ncn(Cc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C20H22ClN3O2S/c1-23(8-9-25)14-6-7-15-17(10-14)27-19-18(15)20(26)24(12-22-19)11-13-4-2-3-5-16(13)21/h2-5,12,14,25H,6-11H2,1H3/t14-/m0/s1
InChIKeyFDXPZKPSNVNAFV-AWEZNQCLSA-N
XLogP2.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
3-[(2-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45227791
(7R)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467706
(7S)-3-butyl-7-[methyl(2-methylpropyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42467704
(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629708
3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45247070
7-(dimethylamino)-3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860071
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
3-[2-(2-chlorophenyl)ethyl]-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45194193
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(CCO)[C@H]1CCc2c(sc3ncn(Cc4ccccc4Cl)c(=O)c23)C1.
What is the InChIKey of (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FDXPZKPSNVNAFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-23(8-9-25)14-6-7-15-17(10-14)27-19-18(15)20(26)24(12-22-19)11-13-4-2-3-5-16(13)21/h2-5,12,14,25H,6-11H2,1H3/t14-/m0/s1.
What are the key properties of (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.94 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25328021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).