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

C20H17N7O2S — CID 130442794

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate
SMILES[N-]=[N+]=NCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C20H17N7O2S/c21-27-24-12-17(13-4-2-1-3-5-13)26-20(28)29-19-16(8-11-30-19)25-15-7-10-23-18-14(15)6-9-22-18/h1-11,17H,12H2,(H,26,28)(H2,22,23,25)
InChIKeyQYGSSMQJYNORGC-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.51
Rot. Bonds7

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate (PubChem CID 130442794) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate
PubChem CID130442794
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate
SMILES[N-]=[N+]=NCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C20H17N7O2S/c21-27-24-12-17(13-4-2-1-3-5-13)26-20(28)29-19-16(8-11-30-19)25-15-7-10-23-18-14(15)6-9-22-18/h1-11,17H,12H2,(H,26,28)(H2,22,23,25)
InChIKeyQYGSSMQJYNORGC-UHFFFAOYSA-N
XLogP5.51
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate (CID 130442794) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate is [N-]=[N+]=NCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate?
The InChIKey is QYGSSMQJYNORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c21-27-24-12-17(13-4-2-1-3-5-13)26-20(28)29-19-16(8-11-30-19)25-15-7-10-23-18-14(15)6-9-22-18/h1-11,17H,12H2,(H,26,28)(H2,22,23,25).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate has a molecular weight of 419.47 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-(2-azido-1-phenylethyl)carbamate is sourced from PubChem (CID 130442794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).