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

C25H23N3O4S2 — CID 59990817

IUPACN-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)NC1CC1
InChIInChI=1S/C25H23N3O4S2/c1-13-22(24(30)27-14-2-3-14)17-5-4-16(10-20(17)33-13)32-19-6-8-26-18-11-21(34-23(18)19)25(31)28-9-7-15(29)12-28/h4-6,8,10-11,14-15,29H,2-3,7,9,12H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyIDPPISQNAPQWHZ-OAHLLOKOSA-N
MW493.61 g/mol
LogP4.71
Rot. Bonds5

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

N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 59990817) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
PubChem CID59990817
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC NameN-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)NC1CC1
InChIInChI=1S/C25H23N3O4S2/c1-13-22(24(30)27-14-2-3-14)17-5-4-16(10-20(17)33-13)32-19-6-8-26-18-11-21(34-23(18)19)25(31)28-9-7-15(29)12-28/h4-6,8,10-11,14-15,29H,2-3,7,9,12H2,1H3,(H,27,30)/t15-/m1/s1
InChIKeyIDPPISQNAPQWHZ-OAHLLOKOSA-N
XLogP4.71
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 59990817) is N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is Cc1sc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc2c1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is IDPPISQNAPQWHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-13-22(24(30)27-14-2-3-14)17-5-4-16(10-20(17)33-13)32-19-6-8-26-18-11-21(34-23(18)19)25(31)28-9-7-15(29)12-28/h4-6,8,10-11,14-15,29H,2-3,7,9,12H2,1H3,(H,27,30)/t15-/m1/s1.
What are the key properties of N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide?
N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).