2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile

C25H22N4OS — CID 121313631

IUPAC2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
SMILESN#CC(NC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1)c1ccccc1
InChIInChI=1S/C25H22N4OS/c26-14-21(18-9-5-2-6-10-18)28-19-11-12-20-22(13-19)31-24-23(20)25(30)29(16-27-24)15-17-7-3-1-4-8-17/h1-10,16,19,21,28H,11-13,15H2
InChIKeyMSSFACMTTHYHSS-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.22
Rot. Bonds5

About 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile (PubChem CID 121313631) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
PubChem CID121313631
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
SMILESN#CC(NC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1)c1ccccc1
InChIInChI=1S/C25H22N4OS/c26-14-21(18-9-5-2-6-10-18)28-19-11-12-20-22(13-19)31-24-23(20)25(30)29(16-27-24)15-17-7-3-1-4-8-17/h1-10,16,19,21,28H,11-13,15H2
InChIKeyMSSFACMTTHYHSS-UHFFFAOYSA-N
XLogP4.22
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile with MolForge

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Related Compounds

3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313578
7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860389
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
(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
7-(cyclooctylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45193016
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile?
The IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile (CID 121313631) is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile?
The canonical SMILES for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile is N#CC(NC1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1)c1ccccc1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile?
The InChIKey is MSSFACMTTHYHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c26-14-21(18-9-5-2-6-10-18)28-19-11-12-20-22(13-19)31-24-23(20)25(30)29(16-27-24)15-17-7-3-1-4-8-17/h1-10,16,19,21,28H,11-13,15H2.
What are the key properties of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile?
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile has a molecular weight of 426.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile is sourced from PubChem (CID 121313631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).