(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

C23H27N3O5S — CID 70130900

IUPAC(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
SMILESCOc1cccc2c1C(=O)N(C[C@@H]1Cc3c(sc(NC4CCCCO4)c3C(=O)O)CN1)C2
InChIInChI=1S/C23H27N3O5S/c1-30-16-6-4-5-13-11-26(22(27)19(13)16)12-14-9-15-17(10-24-14)32-21(20(15)23(28)29)25-18-7-2-3-8-31-18/h4-6,14,18,24-25H,2-3,7-12H2,1H3,(H,28,29)/t14-,18?/m0/s1
InChIKeyADWUOOIWWQOYFJ-PIVQAISJSA-N
MW457.55 g/mol
LogP3.06
Rot. Bonds6

About (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

(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 (PubChem CID 70130900) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70130900
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)N(C[C@@H]1Cc3c(sc(NC4CCCCO4)c3C(=O)O)CN1)C2
InChIInChI=1S/C23H27N3O5S/c1-30-16-6-4-5-13-11-26(22(27)19(13)16)12-14-9-15-17(10-24-14)32-21(20(15)23(28)29)25-18-7-2-3-8-31-18/h4-6,14,18,24-25H,2-3,7-12H2,1H3,(H,28,29)/t14-,18?/m0/s1
InChIKeyADWUOOIWWQOYFJ-PIVQAISJSA-N
XLogP3.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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CID 59124698
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CID 59124748
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)N(C[C@@H]1Cc3c(sc(NC4CCCCO4)c3C(=O)O)CN1)C2.
What is the InChIKey of (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?
The InChIKey is ADWUOOIWWQOYFJ-PIVQAISJSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-30-16-6-4-5-13-11-26(22(27)19(13)16)12-14-9-15-17(10-24-14)32-21(20(15)23(28)29)25-18-7-2-3-8-31-18/h4-6,14,18,24-25H,2-3,7-12H2,1H3,(H,28,29)/t14-,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70130900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).