6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid

C22H18N2O5S2 — CID 20767760

IUPAC6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)O
InChIInChI=1S/C22H18N2O5S2/c1-11-19(22(27)28)14-3-2-13(8-17(14)30-11)29-16-4-6-23-15-9-18(31-20(15)16)21(26)24-7-5-12(25)10-24/h2-4,6,8-9,12,25H,5,7,10H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyDUXFGNICEHKZSD-GFCCVEGCSA-N
MW454.53 g/mol
LogP4.52
Rot. Bonds4

About 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid

6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (PubChem CID 20767760) has the molecular formula C22H18N2O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
PubChem CID20767760
Molecular FormulaC22H18N2O5S2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid
SMILESCc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)O
InChIInChI=1S/C22H18N2O5S2/c1-11-19(22(27)28)14-3-2-13(8-17(14)30-11)29-16-4-6-23-15-9-18(31-20(15)16)21(26)24-7-5-12(25)10-24/h2-4,6,8-9,12,25H,5,7,10H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyDUXFGNICEHKZSD-GFCCVEGCSA-N
XLogP4.52
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid (CID 20767760) is 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is Cc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)O.
What is the InChIKey of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
The InChIKey is DUXFGNICEHKZSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18N2O5S2/c1-11-19(22(27)28)14-3-2-13(8-17(14)30-11)29-16-4-6-23-15-9-18(31-20(15)16)21(26)24-7-5-12(25)10-24/h2-4,6,8-9,12,25H,5,7,10H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid?
6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 20767760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).