5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide

C19H17N5O2S3 — CID 21057156

IUPAC5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccn2)c(SC)s1
InChIInChI=1S/C19H17N5O2S3/c1-27-19-17(9-16(28-19)18(20)21)29(25,26)13-5-6-15-14(8-13)23-11-24(15)10-12-4-2-3-7-22-12/h2-9,11H,10H2,1H3,(H3,20,21)
InChIKeyLWKXBZNNUAZNID-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.38
Rot. Bonds6

About 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide

5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide (PubChem CID 21057156) has the molecular formula C19H17N5O2S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide
PubChem CID21057156
Molecular FormulaC19H17N5O2S3
Molecular Weight443.58 g/mol
Exact Mass443.05
IUPAC Name5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccn2)c(SC)s1
InChIInChI=1S/C19H17N5O2S3/c1-27-19-17(9-16(28-19)18(20)21)29(25,26)13-5-6-15-14(8-13)23-11-24(15)10-12-4-2-3-7-22-12/h2-9,11H,10H2,1H3,(H3,20,21)
InChIKeyLWKXBZNNUAZNID-UHFFFAOYSA-N
XLogP3.38
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968
N-(imidazo[1,2-a]pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 16195623
[3-(1-butyl-1H-imidazol-3-ium-3-yl)quinoxalin-2-yl](thiophen-2-ylsulfonyl)azanide
CID 3751260
1-(4-Methanesulfonyl-phenyl)-2-thiophen-2-yl-4-trifluoromethyl-1H-imidazole
CID 11793632
4-(1-allyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057057
4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057058
4-(1-benzyl-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057059
4-(3-allyl-7-bromo-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057101
4-(3-benzyl-7-bromo-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057103
4-(3-benzyl-3H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057104
4-(7-bromo-1-methyl-1H-benzoimidazole-5-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057138

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide (CID 21057156) is 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccn2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide?
The InChIKey is LWKXBZNNUAZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S3/c1-27-19-17(9-16(28-19)18(20)21)29(25,26)13-5-6-15-14(8-13)23-11-24(15)10-12-4-2-3-7-22-12/h2-9,11H,10H2,1H3,(H3,20,21).
What are the key properties of 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide?
5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide has a molecular weight of 443.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[1-(pyridin-2-ylmethyl)benzimidazol-5-yl]sulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 21057156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).