[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

C21H20N4O3S — CID 130442838

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)Cc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H20N4O3S/c26-13-15(12-14-4-2-1-3-5-14)24-21(27)28-18-8-11-29-20(18)25-17-7-10-23-19-16(17)6-9-22-19/h1-11,15,26H,12-13H2,(H,24,27)(H2,22,23,25)/t15-/m0/s1
InChIKeyJGPZNBIQGQXTNJ-HNNXBMFYSA-N
MW408.48 g/mol
LogP4.06
Rot. Bonds7

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

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 130442838) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID130442838
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)Cc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H20N4O3S/c26-13-15(12-14-4-2-1-3-5-14)24-21(27)28-18-8-11-29-20(18)25-17-7-10-23-19-16(17)6-9-22-19/h1-11,15,26H,12-13H2,(H,24,27)(H2,22,23,25)/t15-/m0/s1
InChIKeyJGPZNBIQGQXTNJ-HNNXBMFYSA-N
XLogP4.06
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.06
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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 130442838) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is O=C(N[C@H](CO)Cc1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is JGPZNBIQGQXTNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-13-15(12-14-4-2-1-3-5-14)24-21(27)28-18-8-11-29-20(18)25-17-7-10-23-19-16(17)6-9-22-19/h1-11,15,26H,12-13H2,(H,24,27)(H2,22,23,25)/t15-/m0/s1.
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 408.48 g/mol, XLogP of 4.06, 7 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 130442838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).