methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate

C25H24N2O5S — CID 176920451

IUPACmethyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCCC(C)C)ccc1-c1cc2c(cc1C=O)-c1sccc1CO2
InChIInChI=1S/C25H24N2O5S/c1-14(2)6-8-26-24(29)20-5-4-17(22(27-20)25(30)31-3)18-11-21-19(10-16(18)12-28)23-15(13-32-21)7-9-33-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3,(H,26,29)
InChIKeyDVAKXURTZSMFNC-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate

methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920451) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
PubChem CID176920451
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCCC(C)C)ccc1-c1cc2c(cc1C=O)-c1sccc1CO2
InChIInChI=1S/C25H24N2O5S/c1-14(2)6-8-26-24(29)20-5-4-17(22(27-20)25(30)31-3)18-11-21-19(10-16(18)12-28)23-15(13-32-21)7-9-33-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3,(H,26,29)
InChIKeyDVAKXURTZSMFNC-UHFFFAOYSA-N
XLogP4.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
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
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-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920432
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-[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
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
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617
[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-formyl-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
CID 159195658
methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-5-methoxy-2-methylphenyl)pyridine-2-carboxylate
CID 167243253
2-N-[3-(dimethylamino)propyl]-6-N-(3-methylbutyl)pyridine-2,6-dicarboxamide
CID 109096551

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate (CID 176920451) is methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate is COC(=O)c1nc(C(=O)NCCC(C)C)ccc1-c1cc2c(cc1C=O)-c1sccc1CO2.
What is the InChIKey of methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is DVAKXURTZSMFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-14(2)6-8-26-24(29)20-5-4-17(22(27-20)25(30)31-3)18-11-21-19(10-16(18)12-28)23-15(13-32-21)7-9-33-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate?
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).