4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C20H17BrN4O2S3 — CID 21057058

IUPAC4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2ccccc2)c(SC)s1
InChIInChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
InChIKeyCSMDKHNWKDQKAP-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.75
Rot. Bonds6

About 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057058) has the molecular formula C20H17BrN4O2S3 and a molecular weight of 521.49 g/mol. Its IUPAC name is 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057058
Molecular FormulaC20H17BrN4O2S3
Molecular Weight521.49 g/mol
Exact Mass519.97
IUPAC Name4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2ccccc2)c(SC)s1
InChIInChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
InChIKeyCSMDKHNWKDQKAP-UHFFFAOYSA-N
XLogP4.75
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057058) is 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3c(c2)ncn3Cc2ccccc2)c(SC)s1.
What is the InChIKey of 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is CSMDKHNWKDQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23).
What are the key properties of 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 521.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).