3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C17H14BrF2N3OS — CID 130302975

IUPAC3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(Br)cc3F)sc2n1
InChIInChI=1S/C17H14BrF2N3OS/c1-8-2-3-10-14(21)15(25-17(10)23-8)16(24)22-5-4-9-6-13(20)11(18)7-12(9)19/h2-3,6-7H,4-5,21H2,1H3,(H,22,24)
InChIKeyHJZYMWNTGZWNQR-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.20
Rot. Bonds4

About 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 130302975) has the molecular formula C17H14BrF2N3OS and a molecular weight of 426.29 g/mol. Its IUPAC name is 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID130302975
Molecular FormulaC17H14BrF2N3OS
Molecular Weight426.29 g/mol
Exact Mass425.00
IUPAC Name3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(Br)cc3F)sc2n1
InChIInChI=1S/C17H14BrF2N3OS/c1-8-2-3-10-14(21)15(25-17(10)23-8)16(24)22-5-4-9-6-13(20)11(18)7-12(9)19/h2-3,6-7H,4-5,21H2,1H3,(H,22,24)
InChIKeyHJZYMWNTGZWNQR-UHFFFAOYSA-N
XLogP4.20
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 158352988
3-amino-N-[2-[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155544136
N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 155510581
2-[3-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]phenyl]acetic acid;hydrochloride
CID 155556827
N-[2-(3-acetylphenyl)ethyl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 158878428
3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155553020
2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl carbamate
CID 83215440
3-amino-N-[2-(2,5-difluoro-4-piperidin-1-ylphenyl)ethyl]-6-methoxythieno[2,3-b]pyridine-2-carboxamide
CID 157335931
N-[2-(2,5-difluoro-4-pyrazolo[1,5-c]pyrimidin-5-ylphenyl)ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 168958829
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-3-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311035
3-amino-N-[2-[4-(4-tert-butylpiperazin-1-yl)-2,5-difluorophenyl]ethyl]-6-cyanothieno[2,3-b]pyridine-2-carboxamide
CID 175749887
3-amino-6-methyl-N-[2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 167148190

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 130302975) is 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(Br)cc3F)sc2n1.
What is the InChIKey of 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is HJZYMWNTGZWNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3OS/c1-8-2-3-10-14(21)15(25-17(10)23-8)16(24)22-5-4-9-6-13(20)11(18)7-12(9)19/h2-3,6-7H,4-5,21H2,1H3,(H,22,24).
What are the key properties of 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 426.29 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-bromo-2,5-difluorophenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 130302975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).