4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C28H26N4O3S — CID 43023113

IUPAC4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(Cn2c(SCC(=O)N3c4ccccc4NC(=O)CC3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O3S/c1-18-11-13-20(14-12-18)16-31-27(35)21-7-3-4-8-22(21)30-28(31)36-17-26(34)32-19(2)15-25(33)29-23-9-5-6-10-24(23)32/h3-14,19H,15-17H2,1-2H3,(H,29,33)
InChIKeyNBJJZQBTEHIZJA-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.61
Rot. Bonds5

About 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 43023113) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID43023113
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(Cn2c(SCC(=O)N3c4ccccc4NC(=O)CC3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H26N4O3S/c1-18-11-13-20(14-12-18)16-31-27(35)21-7-3-4-8-22(21)30-28(31)36-17-26(34)32-19(2)15-25(33)29-23-9-5-6-10-24(23)32/h3-14,19H,15-17H2,1-2H3,(H,29,33)
InChIKeyNBJJZQBTEHIZJA-UHFFFAOYSA-N
XLogP4.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 3872635
(4R)-5-[2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40986988
3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41131552
(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505811
(4S)-5-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41112487
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 43023113) is 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(Cn2c(SCC(=O)N3c4ccccc4NC(=O)CC3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is NBJJZQBTEHIZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-18-11-13-20(14-12-18)16-31-27(35)21-7-3-4-8-22(21)30-28(31)36-17-26(34)32-19(2)15-25(33)29-23-9-5-6-10-24(23)32/h3-14,19H,15-17H2,1-2H3,(H,29,33).
What are the key properties of 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 498.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 43023113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).