2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid

C19H14ClNO5S — CID 67420577

IUPAC2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2c(Cc3ccccc3)cc(Cl)cc2c1=O
InChIInChI=1S/C19H14ClNO5S/c20-12-7-11(6-10-4-2-1-3-5-10)17-13(8-12)16(24)15(19(26)27-17)18(25)21-9-14(22)23/h1-5,7-8,26H,6,9H2,(H,21,25)(H,22,23)
InChIKeyVLWSYOJUGKBEEM-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.03
Rot. Bonds5

About 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid

2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid (PubChem CID 67420577) has the molecular formula C19H14ClNO5S and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
PubChem CID67420577
Molecular FormulaC19H14ClNO5S
Molecular Weight403.84 g/mol
Exact Mass403.03
IUPAC Name2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2c(Cc3ccccc3)cc(Cl)cc2c1=O
InChIInChI=1S/C19H14ClNO5S/c20-12-7-11(6-10-4-2-1-3-5-10)17-13(8-12)16(24)15(19(26)27-17)18(25)21-9-14(22)23/h1-5,7-8,26H,6,9H2,(H,21,25)(H,22,23)
InChIKeyVLWSYOJUGKBEEM-UHFFFAOYSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67421291
2-[(7-fluoro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420904
2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
CID 67421000
2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67420540
2-[(2-hydroxy-4-oxo-7-pyridin-3-ylthiochromene-3-carbonyl)amino]acetic acid
CID 67420893
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
CID 154229853
2-[(7-amino-8-benzyl-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 69398878
2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 87393279
2-[[4-hydroxy-7-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734814
3-benzyl-5-chloro-2-hydroxybenzaldehyde
CID 4769422

Frequently Asked Questions

What is the IUPAC name of 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid (CID 67420577) is 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1c(O)sc2c(Cc3ccccc3)cc(Cl)cc2c1=O.
What is the InChIKey of 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid?
The InChIKey is VLWSYOJUGKBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S/c20-12-7-11(6-10-4-2-1-3-5-10)17-13(8-12)16(24)15(19(26)27-17)18(25)21-9-14(22)23/h1-5,7-8,26H,6,9H2,(H,21,25)(H,22,23).
What are the key properties of 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid?
2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid has a molecular weight of 403.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 67420577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).