2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C23H26N4O3S — CID 112839857

IUPAC2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc2ncn(CC(O)CSc3nc4ccccc4c(=O)n3CCCO)c2cc1C
InChIInChI=1S/C23H26N4O3S/c1-15-10-20-21(11-16(15)2)26(14-24-20)12-17(29)13-31-23-25-19-7-4-3-6-18(19)22(30)27(23)8-5-9-28/h3-4,6-7,10-11,14,17,28-29H,5,8-9,12-13H2,1-2H3
InChIKeyLLESDOFMTROFEE-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 112839857) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID112839857
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc2ncn(CC(O)CSc3nc4ccccc4c(=O)n3CCCO)c2cc1C
InChIInChI=1S/C23H26N4O3S/c1-15-10-20-21(11-16(15)2)26(14-24-20)12-17(29)13-31-23-25-19-7-4-3-6-18(19)22(30)27(23)8-5-9-28/h3-4,6-7,10-11,14,17,28-29H,5,8-9,12-13H2,1-2H3
InChIKeyLLESDOFMTROFEE-UHFFFAOYSA-N
XLogP2.90
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

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Related Compounds

2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 18199325
2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 40815594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 112839857) is 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is Cc1cc2ncn(CC(O)CSc3nc4ccccc4c(=O)n3CCCO)c2cc1C.
What is the InChIKey of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is LLESDOFMTROFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-10-20-21(11-16(15)2)26(14-24-20)12-17(29)13-31-23-25-19-7-4-3-6-18(19)22(30)27(23)8-5-9-28/h3-4,6-7,10-11,14,17,28-29H,5,8-9,12-13H2,1-2H3.
What are the key properties of 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 438.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 112839857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).