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

C22H22ClN5O2S — CID 45194193

IUPAC3-[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
SMILESCc1nonc1CNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C22H22ClN5O2S/c1-13-18(27-30-26-13)11-24-15-6-7-16-19(10-15)31-21-20(16)22(29)28(12-25-21)9-8-14-4-2-3-5-17(14)23/h2-5,12,15,24H,6-11H2,1H3
InChIKeyZDNKYUIFBASYCJ-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.69
Rot. Bonds6

About 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

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 (PubChem CID 45194193) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID45194193
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-[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
SMILESCc1nonc1CNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C22H22ClN5O2S/c1-13-18(27-30-26-13)11-24-15-6-7-16-19(10-15)31-21-20(16)22(29)28(12-25-21)9-8-14-4-2-3-5-17(14)23/h2-5,12,15,24H,6-11H2,1H3
InChIKeyZDNKYUIFBASYCJ-UHFFFAOYSA-N
XLogP3.69
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45247070
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26340338
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-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45244719
7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755980
3-[2-(2-fluorophenyl)ethyl]-7-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56852724
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nonc1CNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is ZDNKYUIFBASYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-13-18(27-30-26-13)11-24-15-6-7-16-19(10-15)31-21-20(16)22(29)28(12-25-21)9-8-14-4-2-3-5-17(14)23/h2-5,12,15,24H,6-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 455.97 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45194193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).