3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane

C28H24N6O5S — CID 176920206

IUPAC3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
SMILESCC.NC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2sccc2CO3)c(C(=O)O)n1
InChIInChI=1S/C26H18N6O5S.C2H6/c27-23(33)18-4-2-13(21(30-18)25(35)36)14-9-20-16(22-11(10-37-20)5-6-38-22)8-15(14)24(34)29-12-1-3-17-19(7-12)32-26(28)31-17;1-2/h1-9H,10H2,(H2,27,33)(H,29,34)(H,35,36)(H3,28,31,32);1-2H3
InChIKeyMSAFUEXMYFLPKH-UHFFFAOYSA-N
MW556.60 g/mol
LogP4.90
Rot. Bonds5

About 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane

3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane (PubChem CID 176920206) has the molecular formula C28H24N6O5S and a molecular weight of 556.60 g/mol. Its IUPAC name is 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
PubChem CID176920206
Molecular FormulaC28H24N6O5S
Molecular Weight556.60 g/mol
Exact Mass556.15
IUPAC Name3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
SMILESCC.NC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2sccc2CO3)c(C(=O)O)n1
InChIInChI=1S/C26H18N6O5S.C2H6/c27-23(33)18-4-2-13(21(30-18)25(35)36)14-9-20-16(22-11(10-37-20)5-6-38-22)8-15(14)24(34)29-12-1-3-17-19(7-12)32-26(28)31-17;1-2/h1-9H,10H2,(H2,27,33)(H,29,34)(H,35,36)(H3,28,31,32);1-2H3
InChIKeyMSAFUEXMYFLPKH-UHFFFAOYSA-N
XLogP4.90
TPSA186.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane with MolForge

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Related Compounds

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
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
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
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
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
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane?
The IUPAC name of 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) is 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane.
What is the SMILES notation for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane?
The canonical SMILES for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane is CC.NC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2sccc2CO3)c(C(=O)O)n1.
What is the InChIKey of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane?
The InChIKey is MSAFUEXMYFLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O5S.C2H6/c27-23(33)18-4-2-13(21(30-18)25(35)36)14-9-20-16(22-11(10-37-20)5-6-38-22)8-15(14)24(34)29-12-1-3-17-19(7-12)32-26(28)31-17;1-2/h1-9H,10H2,(H2,27,33)(H,29,34)(H,35,36)(H3,28,31,32);1-2H3.
What are the key properties of 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane?
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane has a molecular weight of 556.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 176920206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).