6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid

C27H22N2O6S — CID 162670942

IUPAC6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid
SMILESCN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5ccc(C(=O)O)cn5)cc4)oc23)CC1
InChIInChI=1S/C27H22N2O6S/c1-29-10-8-16(9-11-29)24-19(30)12-20(31)25-21(32)13-22(35-26(24)25)15-2-5-18(6-3-15)36-23-7-4-17(14-28-23)27(33)34/h2-8,12-14,30-31H,9-11H2,1H3,(H,33,34)
InChIKeyXGNANCGJBUGJMK-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.83
Rot. Bonds5

About 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid

6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 162670942) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid
PubChem CID162670942
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Name6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid
SMILESCN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5ccc(C(=O)O)cn5)cc4)oc23)CC1
InChIInChI=1S/C27H22N2O6S/c1-29-10-8-16(9-11-29)24-19(30)12-20(31)25-21(32)13-22(35-26(24)25)15-2-5-18(6-3-15)36-23-7-4-17(14-28-23)27(33)34/h2-8,12-14,30-31H,9-11H2,1H3,(H,33,34)
InChIKeyXGNANCGJBUGJMK-UHFFFAOYSA-N
XLogP4.83
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid (CID 162670942) is 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid is CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5ccc(C(=O)O)cn5)cc4)oc23)CC1.
What is the InChIKey of 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is XGNANCGJBUGJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-29-10-8-16(9-11-29)24-19(30)12-20(31)25-21(32)13-22(35-26(24)25)15-2-5-18(6-3-15)36-23-7-4-17(14-28-23)27(33)34/h2-8,12-14,30-31H,9-11H2,1H3,(H,33,34).
What are the key properties of 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid?
6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromen-2-yl]phenyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 162670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).