[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C21H23N3OS — CID 162649075

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C21H23N3OS/c25-21(19-12-14-4-1-2-6-18(14)26-19)24-11-3-5-15(13-24)16-7-9-22-20-17(16)8-10-23-20/h7-10,12,15H,1-6,11,13H2,(H,22,23)
InChIKeyLEDMFKVVMMVZFP-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.52
Rot. Bonds2

About [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162649075) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162649075
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C21H23N3OS/c25-21(19-12-14-4-1-2-6-18(14)26-19)24-11-3-5-15(13-24)16-7-9-22-20-17(16)8-10-23-20/h7-10,12,15H,1-6,11,13H2,(H,22,23)
InChIKeyLEDMFKVVMMVZFP-UHFFFAOYSA-N
XLogP4.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162649075) is [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is LEDMFKVVMMVZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-21(19-12-14-4-1-2-6-18(14)26-19)24-11-3-5-15(13-24)16-7-9-22-20-17(16)8-10-23-20/h7-10,12,15H,1-6,11,13H2,(H,22,23).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162649075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).