N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid

C34H27FN4O5S — CID 176920441

IUPACN-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid
SMILESCOc1cc(-c2cc3c(cc2C(=O)O)-c2cc(F)ccc2OC3)c(C)cc1-c1cccs1.Nc1nc2ccc(NC=O)cc2[nH]1
InChIInChI=1S/C26H19FO4S.C8H8N4O/c1-14-8-22(25-4-3-7-32-25)24(30-2)12-17(14)19-9-15-13-31-23-6-5-16(27)10-20(23)18(15)11-21(19)26(28)29;9-8-11-6-2-1-5(10-4-13)3-7(6)12-8/h3-12H,13H2,1-2H3,(H,28,29);1-4H,(H,10,13)(H3,9,11,12)
InChIKeyIWUQBDYRYASADB-UHFFFAOYSA-N
MW622.68 g/mol
LogP7.51
Rot. Bonds6

About N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid

N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid (PubChem CID 176920441) has the molecular formula C34H27FN4O5S and a molecular weight of 622.68 g/mol. Its IUPAC name is N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound NameN-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid
PubChem CID176920441
Molecular FormulaC34H27FN4O5S
Molecular Weight622.68 g/mol
Exact Mass622.17
IUPAC NameN-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid
SMILESCOc1cc(-c2cc3c(cc2C(=O)O)-c2cc(F)ccc2OC3)c(C)cc1-c1cccs1.Nc1nc2ccc(NC=O)cc2[nH]1
InChIInChI=1S/C26H19FO4S.C8H8N4O/c1-14-8-22(25-4-3-7-32-25)24(30-2)12-17(14)19-9-15-13-31-23-6-5-16(27)10-20(23)18(15)11-21(19)26(28)29;9-8-11-6-2-1-5(10-4-13)3-7(6)12-8/h3-12H,13H2,1-2H3,(H,28,29);1-4H,(H,10,13)(H3,9,11,12)
InChIKeyIWUQBDYRYASADB-UHFFFAOYSA-N
XLogP7.51
TPSA139.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid?
The IUPAC name of N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid (CID 176920441) is N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid?
The canonical SMILES for N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid is COc1cc(-c2cc3c(cc2C(=O)O)-c2cc(F)ccc2OC3)c(C)cc1-c1cccs1.Nc1nc2ccc(NC=O)cc2[nH]1.
What is the InChIKey of N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid?
The InChIKey is IWUQBDYRYASADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FO4S.C8H8N4O/c1-14-8-22(25-4-3-7-32-25)24(30-2)12-17(14)19-9-15-13-31-23-6-5-16(27)10-20(23)18(15)11-21(19)26(28)29;9-8-11-6-2-1-5(10-4-13)3-7(6)12-8/h3-12H,13H2,1-2H3,(H,28,29);1-4H,(H,10,13)(H3,9,11,12).
What are the key properties of N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid?
N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid has a molecular weight of 622.68 g/mol, XLogP of 7.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3H-benzimidazol-5-yl)formamide;2-fluoro-8-(5-methoxy-2-methyl-4-thiophen-2-ylphenyl)-6H-benzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 176920441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).