3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one

C29H26N4O2S — CID 30915629

IUPAC3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCc4[nH]c5ccccc5c4C3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C29H26N4O2S/c1-18-11-12-20(15-19(18)2)33-28(35)22-8-4-6-10-25(22)31-29(33)36-17-27(34)32-14-13-26-23(16-32)21-7-3-5-9-24(21)30-26/h3-12,15,30H,13-14,16-17H2,1-2H3
InChIKeyOWKHAKPCCAUEDC-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.16
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one

3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 30915629) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID30915629
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCc4[nH]c5ccccc5c4C3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C29H26N4O2S/c1-18-11-12-20(15-19(18)2)33-28(35)22-8-4-6-10-25(22)31-29(33)36-17-27(34)32-14-13-26-23(16-32)21-7-3-5-9-24(21)30-26/h3-12,15,30H,13-14,16-17H2,1-2H3
InChIKeyOWKHAKPCCAUEDC-UHFFFAOYSA-N
XLogP5.16
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
CID 16531999
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2558311
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31455429
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
4-[3-(2-bromophenyl)-5-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166353715
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7845425
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one (CID 30915629) is 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCc4[nH]c5ccccc5c4C3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is OWKHAKPCCAUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-18-11-12-20(15-19(18)2)33-28(35)22-8-4-6-10-25(22)31-29(33)36-17-27(34)32-14-13-26-23(16-32)21-7-3-5-9-24(21)30-26/h3-12,15,30H,13-14,16-17H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one?
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 494.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 30915629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).