3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C25H22N4O3S — CID 40805054

IUPAC3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c23)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-7-9-17(10-8-15)18-13-33-24-23(18)25(32)28(14-26-24)12-22(31)29-16(2)11-21(30)27-19-5-3-4-6-20(19)29/h3-10,13-14,16H,11-12H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyOLPOFHKERCMZTH-INIZCTEOSA-N
MW458.54 g/mol
LogP4.20
Rot. Bonds3

About 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 40805054) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID40805054
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c23)cc1
InChIInChI=1S/C25H22N4O3S/c1-15-7-9-17(10-8-15)18-13-33-24-23(18)25(32)28(14-26-24)12-22(31)29-16(2)11-21(30)27-19-5-3-4-6-20(19)29/h3-10,13-14,16H,11-12H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyOLPOFHKERCMZTH-INIZCTEOSA-N
XLogP4.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(3,4-dimethylphenyl)-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 92839658
5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 40942518
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 40898682
N-[2-(4-methylphenyl)sulfanylethyl]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 33198151
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
5-(4-chlorophenyl)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129234758
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7710257
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenyl-N-prop-2-enylacetamide
CID 8573295

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 40805054) is 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c23)cc1.
What is the InChIKey of 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OLPOFHKERCMZTH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-7-9-17(10-8-15)18-13-33-24-23(18)25(32)28(14-26-24)12-22(31)29-16(2)11-21(30)27-19-5-3-4-6-20(19)29/h3-10,13-14,16H,11-12H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.54 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40805054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).