3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

C20H14ClN3O4 — CID 164866328

IUPAC3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(CNC(=O)c3cncc4cccnc34)c(Cl)c2c1
InChIInChI=1S/C20H14ClN3O4/c1-10-5-12-16(21)15(28-18(12)13(6-10)20(26)27)9-24-19(25)14-8-22-7-11-3-2-4-23-17(11)14/h2-8H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyDYLFZARRAQXEDE-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.97
Rot. Bonds4

About 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid

3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 164866328) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID164866328
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
SMILESCc1cc(C(=O)O)c2oc(CNC(=O)c3cncc4cccnc34)c(Cl)c2c1
InChIInChI=1S/C20H14ClN3O4/c1-10-5-12-16(21)15(28-18(12)13(6-10)20(26)27)9-24-19(25)14-8-22-7-11-3-2-4-23-17(11)14/h2-8H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyDYLFZARRAQXEDE-UHFFFAOYSA-N
XLogP3.97
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 164866457
[7-Chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methylcarbamic acid
CID 117779265
[7-Chloro-5-[5-(4-fluorobenzoyl)-2-pyridinyl]-1-benzofuran-2-yl]methylcarbamic acid
CID 117779919
tert-butyl N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-1-benzofuran-2-yl]methyl]carbamate
CID 117806517
Methyl 3-chloro-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylate
CID 172552387
5-Fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
CID 172552397
2-[(5-Oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-5-(trifluoromethyl)-1-benzofuran-7-carboxylic acid
CID 172552402
4,5-Difluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
CID 172552404
3-Chloro-5-fluoro-2-[(5-oxo-1,2,6-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-6-yl)methyl]-1-benzofuran-7-carboxylic acid
CID 172552417
N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-1-benzofuran-2-yl]methyl]carbamate
CID 154349057
[7-Chloro-5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methylcarbamic acid
CID 117779775
[7-Chloro-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methylcarbamic acid
CID 117779785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid (CID 164866328) is 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is Cc1cc(C(=O)O)c2oc(CNC(=O)c3cncc4cccnc34)c(Cl)c2c1.
What is the InChIKey of 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is DYLFZARRAQXEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c1-10-5-12-16(21)15(28-18(12)13(6-10)20(26)27)9-24-19(25)14-8-22-7-11-3-2-4-23-17(11)14/h2-8H,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid?
3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 395.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-2-[(1,6-naphthyridine-8-carbonylamino)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 164866328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).