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

C21H21N5O3S — CID 130442791

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccccc1C(CN)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H21N5O3S/c1-28-17-5-3-2-4-13(17)16(12-22)26-21(27)29-18-8-11-30-20(18)25-15-7-10-24-19-14(15)6-9-23-19/h2-11,16H,12,22H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyYQOHSVJGCMUHJV-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.16
Rot. Bonds7

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

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate (PubChem CID 130442791) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate
PubChem CID130442791
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccccc1C(CN)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H21N5O3S/c1-28-17-5-3-2-4-13(17)16(12-22)26-21(27)29-18-8-11-30-20(18)25-15-7-10-24-19-14(15)6-9-23-19/h2-11,16H,12,22H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyYQOHSVJGCMUHJV-UHFFFAOYSA-N
XLogP4.16
TPSA114.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-amino-1-(2-methoxyphenyl)ethyl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate (CID 130442791) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate is COc1ccccc1C(CN)NC(=O)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate?
The InChIKey is YQOHSVJGCMUHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-28-17-5-3-2-4-13(17)16(12-22)26-21(27)29-18-8-11-30-20(18)25-15-7-10-24-19-14(15)6-9-23-19/h2-11,16H,12,22H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(2-methoxyphenyl)ethyl]carbamate has a molecular weight of 423.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-amino-1-(2-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 130442791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).