4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid

C19H19BrN4O6S3 — CID 152773145

IUPAC4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cc(Br)c3ncn(C(=O)O)c3c2)c(SC)s1
InChIInChI=1S/C19H19BrN4O6S3/c1-19(2,3)30-17(25)23-15(21)12-7-13(16(31-4)32-12)33(28,29)9-5-10(20)14-11(6-9)24(8-22-14)18(26)27/h5-8H,1-4H3,(H,26,27)(H2,21,23,25)
InChIKeyFGKWIMDIPQLTLA-UHFFFAOYSA-N
MW575.49 g/mol
LogP4.79
Rot. Bonds4

About 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid

4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid (PubChem CID 152773145) has the molecular formula C19H19BrN4O6S3 and a molecular weight of 575.49 g/mol. Its IUPAC name is 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid
PubChem CID152773145
Molecular FormulaC19H19BrN4O6S3
Molecular Weight575.49 g/mol
Exact Mass573.97
IUPAC Name4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cc(Br)c3ncn(C(=O)O)c3c2)c(SC)s1
InChIInChI=1S/C19H19BrN4O6S3/c1-19(2,3)30-17(25)23-15(21)12-7-13(16(31-4)32-12)33(28,29)9-5-10(20)14-11(6-9)24(8-22-14)18(26)27/h5-8H,1-4H3,(H,26,27)(H2,21,23,25)
InChIKeyFGKWIMDIPQLTLA-UHFFFAOYSA-N
XLogP4.79
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate
CID 21057173
6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
CID 173202536
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
4-(1-benzyl-7-bromobenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057058
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 137347474
4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057059
4-[[5-bromo-6-[2-(1H-imidazol-5-yl)ethylamino]-3-pyridinyl]sulfonyl]-5-methylsulfanylthiophene-2-carboximidamide
CID 21057115
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 138059480
tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
CID 173285248

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid?
The IUPAC name of 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid (CID 152773145) is 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid.
What is the SMILES notation for 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid?
The canonical SMILES for 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cc(Br)c3ncn(C(=O)O)c3c2)c(SC)s1.
What is the InChIKey of 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid?
The InChIKey is FGKWIMDIPQLTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O6S3/c1-19(2,3)30-17(25)23-15(21)12-7-13(16(31-4)32-12)33(28,29)9-5-10(20)14-11(6-9)24(8-22-14)18(26)27/h5-8H,1-4H3,(H,26,27)(H2,21,23,25).
What are the key properties of 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid?
4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid has a molecular weight of 575.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylbenzimidazole-1-carboxylic acid is sourced from PubChem (CID 152773145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).