N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide

C21H21N5OS — CID 70795546

About N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide

N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide (PubChem CID 70795546) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
• PubChem CID: 70795546
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
• SMILES: Cc1ccc(C(CN)NC(=O)c2ccsc2Nc2ccnc3[nH]ccc23)cc1
• InChI: InChI=1S/C21H21N5OS/c1-13-2-4-14(5-3-13)18(12-22)25-20(27)16-8-11-28-21(16)26-17-7-10-24-19-15(17)6-9-23-19/h2-11,18H,12,22H2,1H3,(H,25,27)(H2,23,24,26)
• InChIKey: FNZFAFHHTUTQSS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide?

The IUPAC name of N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide (CID 70795546) is N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide.

What is the SMILES notation for N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide?

The canonical SMILES for N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide is Cc1ccc(C(CN)NC(=O)c2ccsc2Nc2ccnc3[nH]ccc23)cc1.

What is the InChIKey of N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide?

The InChIKey is FNZFAFHHTUTQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-2-4-14(5-3-13)18(12-22)25-20(27)16-8-11-28-21(16)26-17-7-10-24-19-15(17)6-9-23-19/h2-11,18H,12,22H2,1H3,(H,25,27)(H2,23,24,26).

What are the key properties of N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide?

N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide is sourced from PubChem (CID 70795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).