methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate

C36H32N4O5S — CID 176920572

IUPACmethyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate
SMILESCOC(=O)C1(C)CC2=C(C=C1c1cc(OC)c(-c3cccs3)cc1C(=O)Nc1ccc3nc(N)[nH]c3c1)COc1ccc(C)cc12
InChIInChI=1S/C36H32N4O5S/c1-19-7-10-30-23(12-19)26-17-36(2,34(42)44-4)27(13-20(26)18-45-30)22-16-31(43-3)25(32-6-5-11-46-32)15-24(22)33(41)38-21-8-9-28-29(14-21)40-35(37)39-28/h5-16H,17-18H2,1-4H3,(H,38,41)(H3,37,39,40)
InChIKeyOOCMPVISGZZGAM-UHFFFAOYSA-N
MW632.74 g/mol
LogP7.26
Rot. Bonds6

About methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate

methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate (PubChem CID 176920572) has the molecular formula C36H32N4O5S and a molecular weight of 632.74 g/mol. Its IUPAC name is methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate
PubChem CID176920572
Molecular FormulaC36H32N4O5S
Molecular Weight632.74 g/mol
Exact Mass632.21
IUPAC Namemethyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate
SMILESCOC(=O)C1(C)CC2=C(C=C1c1cc(OC)c(-c3cccs3)cc1C(=O)Nc1ccc3nc(N)[nH]c3c1)COc1ccc(C)cc12
InChIInChI=1S/C36H32N4O5S/c1-19-7-10-30-23(12-19)26-17-36(2,34(42)44-4)27(13-20(26)18-45-30)22-16-31(43-3)25(32-6-5-11-46-32)15-24(22)33(41)38-21-8-9-28-29(14-21)40-35(37)39-28/h5-16H,17-18H2,1-4H3,(H,38,41)(H3,37,39,40)
InChIKeyOOCMPVISGZZGAM-UHFFFAOYSA-N
XLogP7.26
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate with MolForge

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Related Compounds

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
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
CID 176920206
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
CID 176920216
N-[4-methoxy-3-[(2-thiophen-2-yl-3H-benzimidazol-5-yl)sulfamoyl]phenyl]acetamide
CID 47076113
3-methylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
CID 60587312
N-(2-chloro-3H-benzimidazol-5-yl)-2,6-dimethoxybenzamide
CID 84579347
2-methoxy-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 35624437
3-methylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)propanamide
CID 60612606
N-(1,3-benzodioxol-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39427750
2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920638
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095800

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate?
The IUPAC name of methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate (CID 176920572) is methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate.
What is the SMILES notation for methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate?
The canonical SMILES for methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate is COC(=O)C1(C)CC2=C(C=C1c1cc(OC)c(-c3cccs3)cc1C(=O)Nc1ccc3nc(N)[nH]c3c1)COc1ccc(C)cc12.
What is the InChIKey of methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate?
The InChIKey is OOCMPVISGZZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O5S/c1-19-7-10-30-23(12-19)26-17-36(2,34(42)44-4)27(13-20(26)18-45-30)22-16-31(43-3)25(32-6-5-11-46-32)15-24(22)33(41)38-21-8-9-28-29(14-21)40-35(37)39-28/h5-16H,17-18H2,1-4H3,(H,38,41)(H3,37,39,40).
What are the key properties of methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate?
methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 7.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5-methoxy-4-thiophen-2-ylphenyl]-2,9-dimethyl-6,10-dihydrobenzo[c]chromene-9-carboxylate is sourced from PubChem (CID 176920572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).