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

C18H22N4O3S — CID 130442865

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C18H22N4O3S/c1-11(2)9-12(10-23)21-18(24)25-15-5-8-26-17(15)22-14-4-7-20-16-13(14)3-6-19-16/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)(H2,19,20,22)/t12-/m0/s1
InChIKeyPSELDVWGBYDFHP-LBPRGKRZSA-N
MW374.47 g/mol
LogP3.86
Rot. Bonds7

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

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 130442865) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID130442865
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C18H22N4O3S/c1-11(2)9-12(10-23)21-18(24)25-15-5-8-26-17(15)22-14-4-7-20-16-13(14)3-6-19-16/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)(H2,19,20,22)/t12-/m0/s1
InChIKeyPSELDVWGBYDFHP-LBPRGKRZSA-N
XLogP3.86
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.86
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-4-methylpentan-2-yl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 130442865) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-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-4-methylpentan-2-yl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](CO)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is PSELDVWGBYDFHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11(2)9-12(10-23)21-18(24)25-15-5-8-26-17(15)22-14-4-7-20-16-13(14)3-6-19-16/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)(H2,19,20,22)/t12-/m0/s1.
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 374.47 g/mol, XLogP of 3.86, 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-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 130442865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).