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

C21H21N5O2S — CID 130442888

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
SMILESCNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-22-13-18(14-5-3-2-4-6-14)26-21(27)28-20-17(9-12-29-20)25-16-8-11-24-19-15(16)7-10-23-19/h2-12,18,22H,13H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyPAHJYUGXDFRYGO-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.42
Rot. Bonds7

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate (PubChem CID 130442888) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
PubChem CID130442888
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
SMILESCNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C21H21N5O2S/c1-22-13-18(14-5-3-2-4-6-14)26-21(27)28-20-17(9-12-29-20)25-16-8-11-24-19-15(16)7-10-23-19/h2-12,18,22H,13H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyPAHJYUGXDFRYGO-UHFFFAOYSA-N
XLogP4.42
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 130442795
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
CID 130442873
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate
CID 130442822
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 130442828
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
CID 130442861
N-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 130459068
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-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
CID 130442801
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 75583226
4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 70315371
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate (CID 130442888) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate is CNCC(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-(methylamino)-1-phenylethyl]carbamate?
The InChIKey is PAHJYUGXDFRYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-22-13-18(14-5-3-2-4-6-14)26-21(27)28-20-17(9-12-29-20)25-16-8-11-24-19-15(16)7-10-23-19/h2-12,18,22H,13H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate has a molecular weight of 407.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 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-(methylamino)-1-phenylethyl]carbamate is sourced from PubChem (CID 130442888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).