5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C30H33N3O6S — CID 70131085

IUPAC5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN2Cc3sc(NC4CCCCO4)c(C(=O)O)c3CC2CN2Cc3cccc(O)c3C2=O)cc1
InChIInChI=1S/C30H33N3O6S/c1-38-21-10-8-18(9-11-21)14-32-17-24-22(27(30(36)37)28(40-24)31-25-7-2-3-12-39-25)13-20(32)16-33-15-19-5-4-6-23(34)26(19)29(33)35/h4-6,8-11,20,25,31,34H,2-3,7,12-17H2,1H3,(H,36,37)
InChIKeyAOVOBAAMEGHWQC-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.68
Rot. Bonds8

About 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 70131085) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID70131085
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN2Cc3sc(NC4CCCCO4)c(C(=O)O)c3CC2CN2Cc3cccc(O)c3C2=O)cc1
InChIInChI=1S/C30H33N3O6S/c1-38-21-10-8-18(9-11-21)14-32-17-24-22(27(30(36)37)28(40-24)31-25-7-2-3-12-39-25)13-20(32)16-33-15-19-5-4-6-23(34)26(19)29(33)35/h4-6,8-11,20,25,31,34H,2-3,7,12-17H2,1H3,(H,36,37)
InChIKeyAOVOBAAMEGHWQC-UHFFFAOYSA-N
XLogP4.68
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(5S)-5-[(4-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2-(oxan-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 70130900
6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-7-[[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 70121817
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861046
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255548
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957856
4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 131992702
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
methyl (2R)-2-[(2R)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 52942312

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 70131085) is 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is COc1ccc(CN2Cc3sc(NC4CCCCO4)c(C(=O)O)c3CC2CN2Cc3cccc(O)c3C2=O)cc1.
What is the InChIKey of 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is AOVOBAAMEGHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-38-21-10-8-18(9-11-21)14-32-17-24-22(27(30(36)37)28(40-24)31-25-7-2-3-12-39-25)13-20(32)16-33-15-19-5-4-6-23(34)26(19)29(33)35/h4-6,8-11,20,25,31,34H,2-3,7,12-17H2,1H3,(H,36,37).
What are the key properties of 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 563.68 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-6-[(4-methoxyphenyl)methyl]-2-(oxan-2-ylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 70131085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).