4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

C21H16N2O5S — CID 175487438

IUPAC4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C2CC2)NC(C=O)=C(C(=O)O)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C21H16N2O5S/c1-28-21(27)17-15(13-9-29-19-11(7-22)3-2-4-12(13)19)16(20(25)26)14(8-24)23-18(17)10-5-6-10/h2-4,8-10,15,23H,5-6H2,1H3,(H,25,26)
InChIKeyNEVTWUJTUKRTCW-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.83
Rot. Bonds5

About 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175487438) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175487438
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C2CC2)NC(C=O)=C(C(=O)O)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C21H16N2O5S/c1-28-21(27)17-15(13-9-29-19-11(7-22)3-2-4-12(13)19)16(20(25)26)14(8-24)23-18(17)10-5-6-10/h2-4,8-10,15,23H,5-6H2,1H3,(H,25,26)
InChIKeyNEVTWUJTUKRTCW-UHFFFAOYSA-N
XLogP2.83
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
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 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 175487438) is 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C2CC2)NC(C=O)=C(C(=O)O)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NEVTWUJTUKRTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-28-21(27)17-15(13-9-29-19-11(7-22)3-2-4-12(13)19)16(20(25)26)14(8-24)23-18(17)10-5-6-10/h2-4,8-10,15,23H,5-6H2,1H3,(H,25,26).
What are the key properties of 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).