1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide

C23H25N3O4S2 — CID 30206453

IUPAC1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H25N3O4S2/c1-5-26-20-7-6-16(32(24,28)29)10-19(20)25-23(26)31-12-15-9-22(27)30-21-8-14(4)17(13(2)3)11-18(15)21/h6-11,13H,5,12H2,1-4H3,(H2,24,28,29)
InChIKeyIDXLGYCQHXBWKT-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.53
Rot. Bonds6

About 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide

1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 30206453) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID30206453
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H25N3O4S2/c1-5-26-20-7-6-16(32(24,28)29)10-19(20)25-23(26)31-12-15-9-22(27)30-21-8-14(4)17(13(2)3)11-18(15)21/h6-11,13H,5,12H2,1-4H3,(H2,24,28,29)
InChIKeyIDXLGYCQHXBWKT-UHFFFAOYSA-N
XLogP4.53
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3988678
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7599106
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 30206453) is 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide is CCn1c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is IDXLGYCQHXBWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-5-26-20-7-6-16(32(24,28)29)10-19(20)25-23(26)31-12-15-9-22(27)30-21-8-14(4)17(13(2)3)11-18(15)21/h6-11,13H,5,12H2,1-4H3,(H2,24,28,29).
What are the key properties of 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 471.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 30206453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).