N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine

C21H16F2N2O2S2 — CID 133325814

IUPACN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cccc(C(Nc2ccnc3ccsc23)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H16F2N2O2S2/c1-29(26,27)15-4-2-3-13(11-15)20(14-5-6-16(22)17(23)12-14)25-19-7-9-24-18-8-10-28-21(18)19/h2-12,20H,1H3,(H,24,25)
InChIKeyFVVZCNDZTDSBDM-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.18
Rot. Bonds5

About N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine

N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine (PubChem CID 133325814) has the molecular formula C21H16F2N2O2S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
PubChem CID133325814
Molecular FormulaC21H16F2N2O2S2
Molecular Weight430.50 g/mol
Exact Mass430.06
IUPAC NameN-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cccc(C(Nc2ccnc3ccsc23)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H16F2N2O2S2/c1-29(26,27)15-4-2-3-13(11-15)20(14-5-6-16(22)17(23)12-14)25-19-7-9-24-18-8-10-28-21(18)19/h2-12,20H,1H3,(H,24,25)
InChIKeyFVVZCNDZTDSBDM-UHFFFAOYSA-N
XLogP5.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine (CID 133325814) is N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine is CS(=O)(=O)c1cccc(C(Nc2ccnc3ccsc23)c2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is FVVZCNDZTDSBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S2/c1-29(26,27)15-4-2-3-13(11-15)20(14-5-6-16(22)17(23)12-14)25-19-7-9-24-18-8-10-28-21(18)19/h2-12,20H,1H3,(H,24,25).
What are the key properties of N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine?
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 430.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 133325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).