5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

C25H22N4O4S — CID 10238787

IUPAC5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc21
InChIInChI=1S/C25H22N4O4S/c1-3-8-27-25(32)29-15(2)11-16-12-18(4-5-20(16)29)33-21-6-9-26-19-13-22(34-23(19)21)24(31)28-10-7-17(30)14-28/h1,4-6,9,11-13,17,30H,7-8,10,14H2,2H3,(H,27,32)/t17-/m1/s1
InChIKeyNNRZUJRBORPOJH-QGZVFWFLSA-N
MW474.54 g/mol
LogP3.75
Rot. Bonds4

About 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (PubChem CID 10238787) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.

Molecular Properties

Compound Name5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
PubChem CID10238787
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc21
InChIInChI=1S/C25H22N4O4S/c1-3-8-27-25(32)29-15(2)11-16-12-18(4-5-20(16)29)33-21-6-9-26-19-13-22(34-23(19)21)24(31)28-10-7-17(30)14-28/h1,4-6,9,11-13,17,30H,7-8,10,14H2,2H3,(H,27,32)/t17-/m1/s1
InChIKeyNNRZUJRBORPOJH-QGZVFWFLSA-N
XLogP3.75
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The IUPAC name of 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (CID 10238787) is 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.
What is the SMILES notation for 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The canonical SMILES for 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is C#CCNC(=O)n1c(C)cc2cc(Oc3ccnc4cc(C(=O)N5CC[C@@H](O)C5)sc34)ccc21.
What is the InChIKey of 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The InChIKey is NNRZUJRBORPOJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-3-8-27-25(32)29-15(2)11-16-12-18(4-5-20(16)29)33-21-6-9-26-19-13-22(34-23(19)21)24(31)28-10-7-17(30)14-28/h1,4-6,9,11-13,17,30H,7-8,10,14H2,2H3,(H,27,32)/t17-/m1/s1.
What are the key properties of 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is sourced from PubChem (CID 10238787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).