2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid

C27H27ClN4O6S — CID 10239904

IUPAC2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
SMILESCN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)CC(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C27H27ClN4O6S/c1-31(12-18(33)15-39-25-20(27(36)37)4-3-9-29-25)13-19-10-21-23(34)22(14-32(2)26(21)38-19)24(35)30-11-16-5-7-17(28)8-6-16/h3-10,14,18,33H,11-13,15H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyXHYRKAZJVPHDPW-UHFFFAOYSA-N
MW571.06 g/mol
LogP3.39
Rot. Bonds11

About 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid

2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 10239904) has the molecular formula C27H27ClN4O6S and a molecular weight of 571.06 g/mol. Its IUPAC name is 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
PubChem CID10239904
Molecular FormulaC27H27ClN4O6S
Molecular Weight571.06 g/mol
Exact Mass570.13
IUPAC Name2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
SMILESCN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)CC(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C27H27ClN4O6S/c1-31(12-18(33)15-39-25-20(27(36)37)4-3-9-29-25)13-19-10-21-23(34)22(14-32(2)26(21)38-19)24(35)30-11-16-5-7-17(28)8-6-16/h3-10,14,18,33H,11-13,15H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyXHYRKAZJVPHDPW-UHFFFAOYSA-N
XLogP3.39
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.06
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid (CID 10239904) is 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid is CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)CC(O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is XHYRKAZJVPHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6S/c1-31(12-18(33)15-39-25-20(27(36)37)4-3-9-29-25)13-19-10-21-23(34)22(14-32(2)26(21)38-19)24(35)30-11-16-5-7-17(28)8-6-16/h3-10,14,18,33H,11-13,15H2,1-2H3,(H,30,35)(H,36,37).
What are the key properties of 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid?
2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 571.06 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxofuro[2,3-b]pyridin-2-yl]methyl-methylamino]-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 10239904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).