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

C24H22N2O5S2 — CID 20767770

IUPACmethyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](OC)C5)sc34)ccc12
InChIInChI=1S/C24H22N2O5S2/c1-13-21(24(28)30-3)16-5-4-14(10-19(16)32-13)31-18-6-8-25-17-11-20(33-22(17)18)23(27)26-9-7-15(12-26)29-2/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyKTZLKQDMVFYBJI-OAHLLOKOSA-N
MW482.58 g/mol
LogP5.26
Rot. Bonds5

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

methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (PubChem CID 20767770) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
PubChem CID20767770
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Namemethyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](OC)C5)sc34)ccc12
InChIInChI=1S/C24H22N2O5S2/c1-13-21(24(28)30-3)16-5-4-14(10-19(16)32-13)31-18-6-8-25-17-11-20(33-22(17)18)23(27)26-9-7-15(12-26)29-2/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1
InChIKeyKTZLKQDMVFYBJI-OAHLLOKOSA-N
XLogP5.26
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (CID 20767770) is methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is COC(=O)c1c(C)sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](OC)C5)sc34)ccc12.
What is the InChIKey of methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is KTZLKQDMVFYBJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-13-21(24(28)30-3)16-5-4-14(10-19(16)32-13)31-18-6-8-25-17-11-20(33-22(17)18)23(27)26-9-7-15(12-26)29-2/h4-6,8,10-11,15H,7,9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?
methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(3R)-3-methoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 20767770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).