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

C20H17FN4O2S — CID 130442828

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H17FN4O2S/c21-14-3-1-2-13(12-14)4-8-24-20(26)27-19-17(7-11-28-19)25-16-6-10-23-18-15(16)5-9-22-18/h1-3,5-7,9-12H,4,8H2,(H,24,26)(H2,22,23,25)
InChIKeyGMWOBKAIQWXAJV-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.84
Rot. Bonds6

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 130442828) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
PubChem CID130442828
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H17FN4O2S/c21-14-3-1-2-13(12-14)4-8-24-20(26)27-19-17(7-11-28-19)25-16-6-10-23-18-15(16)5-9-22-18/h1-3,5-7,9-12H,4,8H2,(H,24,26)(H2,22,23,25)
InChIKeyGMWOBKAIQWXAJV-UHFFFAOYSA-N
XLogP4.84
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
CID 130442801
2-chloro-N-[2-(3-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 32695783
1-[2-(3-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 3001163
2-fluoro-N-[2-(3-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 61293442
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336
2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carbaldehyde
CID 89118347
1-[2-(3-fluorophenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
CID 19703276
4-chloro-N-[2-(3-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 31799254
2-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 63615886
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25487216
N-[2-(3-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 18118749
N-[2-(3-fluorophenyl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 9182267

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate (CID 130442828) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate is O=C(NCCc1cccc(F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is GMWOBKAIQWXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c21-14-3-1-2-13(12-14)4-8-24-20(26)27-19-17(7-11-28-19)25-16-6-10-23-18-15(16)5-9-22-18/h1-3,5-7,9-12H,4,8H2,(H,24,26)(H2,22,23,25).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 396.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 130442828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).