ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H26N4O3S — CID 24802963

IUPACethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(=O)NC(CN(C)C)c4ccccc4)s3)ccnc2[nH]1
InChIInChI=1S/C25H26N4O3S/c1-4-32-25(31)19-14-18-17(12-13-26-23(18)27-19)21-10-11-22(33-21)24(30)28-20(15-29(2)3)16-8-6-5-7-9-16/h5-14,20H,4,15H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyMWZVMZDZPXYCNC-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.50
Rot. Bonds8

About ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 24802963) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID24802963
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Nameethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C(=O)NC(CN(C)C)c4ccccc4)s3)ccnc2[nH]1
InChIInChI=1S/C25H26N4O3S/c1-4-32-25(31)19-14-18-17(12-13-26-23(18)27-19)21-10-11-22(33-21)24(30)28-20(15-29(2)3)16-8-6-5-7-9-16/h5-14,20H,4,15H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyMWZVMZDZPXYCNC-UHFFFAOYSA-N
XLogP4.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

5-acetyl-N-[(1R)-2-(dimethylamino)-1-phenylethyl]thiophene-2-carboxamide
CID 8938472
[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid
CID 69102721
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
5-(2-aminopyrimidin-4-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
CID 59849648
N-[2-(dimethylamino)-1-phenylethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 86909674
4-amino-N-[(1R)-2-(dimethylamino)-1-phenylethyl]-1,2,5-oxadiazole-3-carboxamide
CID 92606094
4-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,2,5-oxadiazole-3-carboxamide
CID 92606092
N-[2-(dimethylamino)-1-phenylethyl]-3-methylthiophene-2-carboxamide
CID 86909665
4-bromo-N-[2-(dimethylamino)-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 60693531
6-bromo-N-[2-(dimethylamino)-1-phenylethyl]pyridine-3-carboxamide
CID 66462748
5-(3-methyl-4-pyridinyl)-N-[2-oxo-1-phenyl-2-(1H-pyrazol-4-ylamino)ethyl]thiophene-2-carboxamide
CID 167783405
N-[2-(dimethylamino)-1-phenylethyl]-6-(N-methylanilino)pyridine-3-carboxamide
CID 112830639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 24802963) is ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc(C(=O)NC(CN(C)C)c4ccccc4)s3)ccnc2[nH]1.
What is the InChIKey of ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MWZVMZDZPXYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-32-25(31)19-14-18-17(12-13-26-23(18)27-19)21-10-11-22(33-21)24(30)28-20(15-29(2)3)16-8-6-5-7-9-16/h5-14,20H,4,15H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 24802963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).