2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C17H14Cl2N2O5S — CID 54747856

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)c(Cl)c3)c1=O)CSC2
InChIInChI=1S/C17H14Cl2N2O5S/c18-10-2-1-8(3-11(10)19)5-21-12-7-27-6-9(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23)
InChIKeyNCDCTBPHGTYFOW-UHFFFAOYSA-N
MW429.28 g/mol
LogP2.47
Rot. Bonds5

About 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747856) has the molecular formula C17H14Cl2N2O5S and a molecular weight of 429.28 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747856
Molecular FormulaC17H14Cl2N2O5S
Molecular Weight429.28 g/mol
Exact Mass428.00
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)c(Cl)c3)c1=O)CSC2
InChIInChI=1S/C17H14Cl2N2O5S/c18-10-2-1-8(3-11(10)19)5-21-12-7-27-6-9(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23)
InChIKeyNCDCTBPHGTYFOW-UHFFFAOYSA-N
XLogP2.47
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747846
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747832
2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747787
tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate
CID 86649740
2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 68785370
2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978318
2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978361
2-[[4-hydroxy-2-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981513
2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978344
2-[[4-hydroxy-7-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
CID 118978285
2-[[5-[(3,4-dichlorophenyl)methylcarbamoyl]-4-hydroxy-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbonyl]amino]acetic acid
CID 58238058
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747856) is 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)c(Cl)c3)c1=O)CSC2.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is NCDCTBPHGTYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5S/c18-10-2-1-8(3-11(10)19)5-21-12-7-27-6-9(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 429.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).