N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C24H29N3O4S2 — CID 163200533

IUPACN-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCSc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C24H29N3O4S2/c1-16(2)26-21-14-17(22(28)25-24(3)10-12-33(30,31)13-11-24)8-9-20(21)27(23(26)29)18-6-5-7-19(15-18)32-4/h5-9,14-16H,10-13H2,1-4H3,(H,25,28)
InChIKeyPSHKMJXBXCGDGR-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.79
Rot. Bonds5

About N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200533) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200533
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCSc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C24H29N3O4S2/c1-16(2)26-21-14-17(22(28)25-24(3)10-12-33(30,31)13-11-24)8-9-20(21)27(23(26)29)18-6-5-7-19(15-18)32-4/h5-9,14-16H,10-13H2,1-4H3,(H,25,28)
InChIKeyPSHKMJXBXCGDGR-UHFFFAOYSA-N
XLogP3.79
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200533) is N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CSc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c1.
What is the InChIKey of N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is PSHKMJXBXCGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-16(2)26-21-14-17(22(28)25-24(3)10-12-33(30,31)13-11-24)8-9-20(21)27(23(26)29)18-6-5-7-19(15-18)32-4/h5-9,14-16H,10-13H2,1-4H3,(H,25,28).
What are the key properties of N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,1-dioxothian-4-yl)-1-(3-methylsulfanylphenyl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).