[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate

C21H21N5O2S — CID 130442816

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate
SMILESO=C(NCCNCc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H21N5O2S/c27-21(25-12-11-22-14-15-4-2-1-3-5-15)28-18-8-13-29-20(18)26-17-7-10-24-19-16(17)6-9-23-19/h1-10,13,22H,11-12,14H2,(H,25,27)(H2,23,24,26)
InChIKeyOBFKEPJZRMKAOS-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.25
Rot. Bonds8

About [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate (PubChem CID 130442816) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate
PubChem CID130442816
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate
SMILESO=C(NCCNCc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H21N5O2S/c27-21(25-12-11-22-14-15-4-2-1-3-5-15)28-18-8-13-29-20(18)26-17-7-10-24-19-16(17)6-9-23-19/h1-10,13,22H,11-12,14H2,(H,25,27)(H2,23,24,26)
InChIKeyOBFKEPJZRMKAOS-UHFFFAOYSA-N
XLogP4.25
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[2-(benzylamino)ethyl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate (CID 130442816) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate is O=C(NCCNCc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate?
The InChIKey is OBFKEPJZRMKAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-21(25-12-11-22-14-15-4-2-1-3-5-15)28-18-8-13-29-20(18)26-17-7-10-24-19-16(17)6-9-23-19/h1-10,13,22H,11-12,14H2,(H,25,27)(H2,23,24,26).
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-(benzylamino)ethyl]carbamate has a molecular weight of 407.50 g/mol, XLogP of 4.25, 8 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-[2-(benzylamino)ethyl]carbamate is sourced from PubChem (CID 130442816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).