3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid

C21H18N2O5S — CID 146641429

IUPAC3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid
SMILESCOc1ccc2c(c1)C(Nn1ccc(=O)c(O)c1C(=O)O)c1ccccc1CS2
InChIInChI=1S/C21H18N2O5S/c1-28-13-6-7-17-15(10-13)18(14-5-3-2-4-12(14)11-29-17)22-23-9-8-16(24)20(25)19(23)21(26)27/h2-10,18,22,25H,11H2,1H3,(H,26,27)
InChIKeyKAJYXMNVWOVYOQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.20
Rot. Bonds4

About 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid

3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid (PubChem CID 146641429) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid
PubChem CID146641429
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid
SMILESCOc1ccc2c(c1)C(Nn1ccc(=O)c(O)c1C(=O)O)c1ccccc1CS2
InChIInChI=1S/C21H18N2O5S/c1-28-13-6-7-17-15(10-13)18(14-5-3-2-4-12(14)11-29-17)22-23-9-8-16(24)20(25)19(23)21(26)27/h2-10,18,22,25H,11H2,1H3,(H,26,27)
InChIKeyKAJYXMNVWOVYOQ-UHFFFAOYSA-N
XLogP3.20
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid (CID 146641429) is 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid is COc1ccc2c(c1)C(Nn1ccc(=O)c(O)c1C(=O)O)c1ccccc1CS2.
What is the InChIKey of 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid?
The InChIKey is KAJYXMNVWOVYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-28-13-6-7-17-15(10-13)18(14-5-3-2-4-12(14)11-29-17)22-23-9-8-16(24)20(25)19(23)21(26)27/h2-10,18,22,25H,11H2,1H3,(H,26,27).
What are the key properties of 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid?
3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)amino]-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 146641429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).