1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine

C16H18F2N2S — CID 63078033

IUPAC1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCc3sccc3C2C)c(F)c1
InChIInChI=1S/C16H18F2N2S/c1-10-12-4-6-21-15(12)3-5-20(10)16-13(17)7-11(9-19-2)8-14(16)18/h4,6-8,10,19H,3,5,9H2,1-2H3
InChIKeyDHAUXLJMKXNSHM-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.87
Rot. Bonds3

About 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine (PubChem CID 63078033) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine
PubChem CID63078033
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCc3sccc3C2C)c(F)c1
InChIInChI=1S/C16H18F2N2S/c1-10-12-4-6-21-15(12)3-5-20(10)16-13(17)7-11(9-19-2)8-14(16)18/h4,6-8,10,19H,3,5,9H2,1-2H3
InChIKeyDHAUXLJMKXNSHM-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanamine
CID 55009024
1-[3-chloro-6-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridinyl]-N-methylmethanamine
CID 62281459
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011052
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzaldehyde
CID 55010524
[2-fluoro-6-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanamine
CID 79517021
5-(6-fluoropyrimidin-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 115416778
3-fluoro-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011245
N-methyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-amine
CID 62427583
N-methyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridin-3-amine
CID 104533834
[3-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methanol
CID 55040315
N-[[2-methyl-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]ethanamine
CID 62128446
5-(2-chloro-5-fluoropyrimidin-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 79081457

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine (CID 63078033) is 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(N2CCc3sccc3C2C)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine?
The InChIKey is DHAUXLJMKXNSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c1-10-12-4-6-21-15(12)3-5-20(10)16-13(17)7-11(9-19-2)8-14(16)18/h4,6-8,10,19H,3,5,9H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine has a molecular weight of 308.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 63078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).