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

C22H23N5O2S — CID 130442873

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
SMILESCc1ccc(CNCCNC(=O)Oc2sccc2Nc2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-2-4-16(5-3-15)14-23-11-12-26-22(28)29-21-19(8-13-30-21)27-18-7-10-25-20-17(18)6-9-24-20/h2-10,13,23H,11-12,14H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyCJAFULLWUFGKFA-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.55
Rot. Bonds8

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate (PubChem CID 130442873) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
PubChem CID130442873
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
SMILESCc1ccc(CNCCNC(=O)Oc2sccc2Nc2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-2-4-16(5-3-15)14-23-11-12-26-22(28)29-21-19(8-13-30-21)27-18-7-10-25-20-17(18)6-9-24-20/h2-10,13,23H,11-12,14H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyCJAFULLWUFGKFA-UHFFFAOYSA-N
XLogP4.55
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 130442828
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
CID 130442888
N-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 130459068
2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carbaldehyde
CID 89118347
N-piperidin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 67959432
N-pyrrolidin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 66958088
N-[2-[(4-methylphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 3338118
1-N-methyl-4-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzene-1,4-diamine
CID 143384741
phenyl N-[2-(benzylamino)ethyl]carbamate
CID 59371189
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
CID 130442861
2-(4-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 110738852

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate (CID 130442873) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate is Cc1ccc(CNCCNC(=O)Oc2sccc2Nc2ccnc3[nH]ccc23)cc1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate?
The InChIKey is CJAFULLWUFGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-2-4-16(5-3-15)14-23-11-12-26-22(28)29-21-19(8-13-30-21)27-18-7-10-25-20-17(18)6-9-24-20/h2-10,13,23H,11-12,14H2,1H3,(H,26,28)(H2,24,25,27).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate has a molecular weight of 421.53 g/mol, XLogP of 4.55, 8 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-[(4-methylphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 130442873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).