4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C20H15BrF2N4O2S3 — CID 21057140

IUPAC4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3ncn(Cc4cc(F)ccc4F)c3c2)c(SC)s1
InChIInChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)27(9-26-18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
InChIKeyUOXXRDKGTOGVNA-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.03
Rot. Bonds6

About 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057140) has the molecular formula C20H15BrF2N4O2S3 and a molecular weight of 557.47 g/mol. Its IUPAC name is 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057140
Molecular FormulaC20H15BrF2N4O2S3
Molecular Weight557.47 g/mol
Exact Mass555.95
IUPAC Name4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3ncn(Cc4cc(F)ccc4F)c3c2)c(SC)s1
InChIInChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)27(9-26-18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
InChIKeyUOXXRDKGTOGVNA-UHFFFAOYSA-N
XLogP5.03
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.03
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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Related Compounds

CID 11948634
CID 11948634
CID 11250283
CID 11250283
CID 21057057
CID 21057057
CID 21057058
CID 21057058
CID 21057059
CID 21057059
CID 21057101
CID 21057101
CID 21057103
CID 21057103
CID 21057104
CID 21057104
CID 21057134
CID 21057134
CID 21057135
CID 21057135
CID 21057138
CID 21057138
CID 21057139
CID 21057139

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057140) is 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cc(Br)c3ncn(Cc4cc(F)ccc4F)c3c2)c(SC)s1.
What is the InChIKey of 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is UOXXRDKGTOGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)27(9-26-18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25).
What are the key properties of 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 557.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-3-[(2,5-difluorophenyl)methyl]benzimidazol-5-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).