2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C23H27N5O3S2 — CID 55752608

IUPAC2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2nc3ccc(C)cc3c(=O)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N5O3S2/c1-6-11-28-20-10-8-16(33(30,31)26(3)4)13-19(20)24-21(28)14-32-23-25-18-9-7-15(2)12-17(18)22(29)27(23)5/h7-10,12-13H,6,11,14H2,1-5H3
InChIKeyVGYYAYLGWCXROA-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.54
Rot. Bonds7

About 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 55752608) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID55752608
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2nc3ccc(C)cc3c(=O)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N5O3S2/c1-6-11-28-20-10-8-16(33(30,31)26(3)4)13-19(20)24-21(28)14-32-23-25-18-9-7-15(2)12-17(18)22(29)27(23)5/h7-10,12-13H,6,11,14H2,1-5H3
InChIKeyVGYYAYLGWCXROA-UHFFFAOYSA-N
XLogP3.54
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 30010142
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46825636
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 4804937
1-ethyl-N,N-dimethyl-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 16611705
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 112812810
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55753394
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 55752608) is 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CSc2nc3ccc(C)cc3c(=O)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is VGYYAYLGWCXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-6-11-28-20-10-8-16(33(30,31)26(3)4)13-19(20)24-21(28)14-32-23-25-18-9-7-15(2)12-17(18)22(29)27(23)5/h7-10,12-13H,6,11,14H2,1-5H3.
What are the key properties of 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 485.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55752608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).