[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone

C24H26N4O2S — CID 23401146

IUPAC[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone
SMILESCCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Nc3ccc4[nH]c(C)cc4c3)c2s1
InChIInChI=1S/C24H26N4O2S/c1-3-30-14-18-5-4-10-28(18)24(29)22-13-21-23(31-22)20(8-9-25-21)27-17-6-7-19-16(12-17)11-15(2)26-19/h6-9,11-13,18,26H,3-5,10,14H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyLFTIPYHJBBHHAL-SFHVURJKSA-N
MW434.57 g/mol
LogP5.47
Rot. Bonds6

About [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone

[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone (PubChem CID 23401146) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone
PubChem CID23401146
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone
SMILESCCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Nc3ccc4[nH]c(C)cc4c3)c2s1
InChIInChI=1S/C24H26N4O2S/c1-3-30-14-18-5-4-10-28(18)24(29)22-13-21-23(31-22)20(8-9-25-21)27-17-6-7-19-16(12-17)11-15(2)26-19/h6-9,11-13,18,26H,3-5,10,14H2,1-2H3,(H,25,27)/t18-/m0/s1
InChIKeyLFTIPYHJBBHHAL-SFHVURJKSA-N
XLogP5.47
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone?
The IUPAC name of [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone (CID 23401146) is [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone?
The canonical SMILES for [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone is CCOC[C@@H]1CCCN1C(=O)c1cc2nccc(Nc3ccc4[nH]c(C)cc4c3)c2s1.
What is the InChIKey of [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone?
The InChIKey is LFTIPYHJBBHHAL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-30-14-18-5-4-10-28(18)24(29)22-13-21-23(31-22)20(8-9-25-21)27-17-6-7-19-16(12-17)11-15(2)26-19/h6-9,11-13,18,26H,3-5,10,14H2,1-2H3,(H,25,27)/t18-/m0/s1.
What are the key properties of [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone?
[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone has a molecular weight of 434.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone is sourced from PubChem (CID 23401146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).