N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C21H20N4OS — CID 24803956

IUPACN-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(CN)c2ccccc2)sc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C21H20N4OS/c1-13-11-18(21(26)25-17(12-22)14-5-3-2-4-6-14)27-19(13)15-7-9-23-20-16(15)8-10-24-20/h2-11,17H,12,22H2,1H3,(H,23,24)(H,25,26)
InChIKeyJBCQEESWZIZBCS-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.03
Rot. Bonds5

About N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803956) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803956
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(CN)c2ccccc2)sc1-c1ccnc2[nH]ccc12
InChIInChI=1S/C21H20N4OS/c1-13-11-18(21(26)25-17(12-22)14-5-3-2-4-6-14)27-19(13)15-7-9-23-20-16(15)8-10-24-20/h2-11,17H,12,22H2,1H3,(H,23,24)(H,25,26)
InChIKeyJBCQEESWZIZBCS-UHFFFAOYSA-N
XLogP4.03
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803956) is N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is Cc1cc(C(=O)NC(CN)c2ccccc2)sc1-c1ccnc2[nH]ccc12.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is JBCQEESWZIZBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-11-18(21(26)25-17(12-22)14-5-3-2-4-6-14)27-19(13)15-7-9-23-20-16(15)8-10-24-20/h2-11,17H,12,22H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 376.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).