N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide

C25H22ClN3O2S — CID 1440238

IUPACN-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide
SMILESO=C(c1cccc(Cl)c1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C25H22ClN3O2S/c26-18-10-6-9-17(13-18)25(31)29(14-16-7-2-1-3-8-16)15-21-27-23(30)22-19-11-4-5-12-20(19)32-24(22)28-21/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,27,28,30)
InChIKeyJOZQTUAJIVIYSP-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.36
Rot. Bonds5

About N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide

N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 1440238) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID1440238
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC NameN-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide
SMILESO=C(c1cccc(Cl)c1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C25H22ClN3O2S/c26-18-10-6-9-17(13-18)25(31)29(14-16-7-2-1-3-8-16)15-21-27-23(30)22-19-11-4-5-12-20(19)32-24(22)28-21/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,27,28,30)
InChIKeyJOZQTUAJIVIYSP-UHFFFAOYSA-N
XLogP5.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide 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-fluoro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3206589
3-chloro-N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429004
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8014982
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
2-[[ethyl-[(2S)-2-hydroxy-3-phenylpropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93184287
N-benzyl-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7169002
2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
N-(2,6-dichlorophenyl)-2-[methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]amino]acetamide
CID 4824916
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide (CID 1440238) is N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide is O=C(c1cccc(Cl)c1)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is JOZQTUAJIVIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c26-18-10-6-9-17(13-18)25(31)29(14-16-7-2-1-3-8-16)15-21-27-23(30)22-19-11-4-5-12-20(19)32-24(22)28-21/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,27,28,30).
What are the key properties of N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide?
N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 463.99 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 1440238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).