2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid

C14H17N3O2S — CID 66421974

IUPAC2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c[nH]c2ncccc12
InChIInChI=1S/C14H17N3O2S/c18-13(19)6-11-9-20-5-4-17(11)8-10-7-16-14-12(10)2-1-3-15-14/h1-3,7,11H,4-6,8-9H2,(H,15,16)(H,18,19)
InChIKeyKVRHJIWHIPLIJF-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.96
Rot. Bonds4

About 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid

2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66421974) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
PubChem CID66421974
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1c[nH]c2ncccc12
InChIInChI=1S/C14H17N3O2S/c18-13(19)6-11-9-20-5-4-17(11)8-10-7-16-14-12(10)2-1-3-15-14/h1-3,7,11H,4-6,8-9H2,(H,15,16)(H,18,19)
InChIKeyKVRHJIWHIPLIJF-UHFFFAOYSA-N
XLogP1.96
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid (CID 66421974) is 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1c[nH]c2ncccc12.
What is the InChIKey of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is KVRHJIWHIPLIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-13(19)6-11-9-20-5-4-17(11)8-10-7-16-14-12(10)2-1-3-15-14/h1-3,7,11H,4-6,8-9H2,(H,15,16)(H,18,19).
What are the key properties of 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66421974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).