[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate

C16H17N5O2S — CID 130442863

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate
SMILESO=C(NC1CCNC1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C16H17N5O2S/c22-16(20-10-1-5-17-9-10)23-13-4-8-24-15(13)21-12-3-7-19-14-11(12)2-6-18-14/h2-4,6-8,10,17H,1,5,9H2,(H,20,22)(H2,18,19,21)
InChIKeyVVADOUMWOIBIAI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.82
Rot. Bonds4

About [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate (PubChem CID 130442863) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate
PubChem CID130442863
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate
SMILESO=C(NC1CCNC1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C16H17N5O2S/c22-16(20-10-1-5-17-9-10)23-13-4-8-24-15(13)21-12-3-7-19-14-11(12)2-6-18-14/h2-4,6-8,10,17H,1,5,9H2,(H,20,22)(H2,18,19,21)
InChIKeyVVADOUMWOIBIAI-UHFFFAOYSA-N
XLogP2.82
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate (CID 130442863) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate is O=C(NC1CCNC1)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate?
The InChIKey is VVADOUMWOIBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-16(20-10-1-5-17-9-10)23-13-4-8-24-15(13)21-12-3-7-19-14-11(12)2-6-18-14/h2-4,6-8,10,17H,1,5,9H2,(H,20,22)(H2,18,19,21).
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate has a molecular weight of 343.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 130442863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).