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

C21H21N5O3S — CID 130442822

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cccc(C(CN)NC(=O)Oc2ccsc2Nc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H21N5O3S/c1-28-14-4-2-3-13(11-14)17(12-22)26-21(27)29-18-7-10-30-20(18)25-16-6-9-24-19-15(16)5-8-23-19/h2-11,17H,12,22H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyXEAXVNYFUPNSBK-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-(3-methoxyphenyl)ethyl]carbamate

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate (PubChem CID 130442822) 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-(3-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate
PubChem CID130442822
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-(3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cccc(C(CN)NC(=O)Oc2ccsc2Nc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H21N5O3S/c1-28-14-4-2-3-13(11-14)17(12-22)26-21(27)29-18-7-10-30-20(18)25-16-6-9-24-19-15(16)5-8-23-19/h2-11,17H,12,22H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyXEAXVNYFUPNSBK-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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Related Compounds

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
CID 130442861
N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 50923592
N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 70795546
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
CID 130442888
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 75583226
N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-chlorobenzamide
CID 166366125
N-(2-amino-1-phenylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 70315373
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
CID 146207311
N-ethyl-1-(3-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823576
N-[(1R)-2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
CID 146209142
(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
CID 100569952
1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066957

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-(3-methoxyphenyl)ethyl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate (CID 130442822) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-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-(3-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate is COc1cccc(C(CN)NC(=O)Oc2ccsc2Nc2ccnc3[nH]ccc23)c1.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate?
The InChIKey is XEAXVNYFUPNSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-28-14-4-2-3-13(11-14)17(12-22)26-21(27)29-18-7-10-30-20(18)25-16-6-9-24-19-15(16)5-8-23-19/h2-11,17H,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-(3-methoxyphenyl)ethyl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-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-(3-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 130442822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).