(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol

C18H18F2N4OS — CID 123841760

IUPAC(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol
SMILESCN1CCc2nc3sc(C(O)Nc4ccc(F)c(F)c4)c(N)c3cc2C1
InChIInChI=1S/C18H18F2N4OS/c1-24-5-4-14-9(8-24)6-11-15(21)16(26-18(11)23-14)17(25)22-10-2-3-12(19)13(20)7-10/h2-3,6-7,17,22,25H,4-5,8,21H2,1H3
InChIKeyXIPXBAFGPIOSQM-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.25
Rot. Bonds3

About (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol

(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol (PubChem CID 123841760) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol.

Molecular Properties

Compound Name(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol
PubChem CID123841760
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol
SMILESCN1CCc2nc3sc(C(O)Nc4ccc(F)c(F)c4)c(N)c3cc2C1
InChIInChI=1S/C18H18F2N4OS/c1-24-5-4-14-9(8-24)6-11-15(21)16(26-18(11)23-14)17(25)22-10-2-3-12(19)13(20)7-10/h2-3,6-7,17,22,25H,4-5,8,21H2,1H3
InChIKeyXIPXBAFGPIOSQM-UHFFFAOYSA-N
XLogP3.25
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol?
The IUPAC name of (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol (CID 123841760) is (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol.
What is the SMILES notation for (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol?
The canonical SMILES for (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol is CN1CCc2nc3sc(C(O)Nc4ccc(F)c(F)c4)c(N)c3cc2C1.
What is the InChIKey of (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol?
The InChIKey is XIPXBAFGPIOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-24-5-4-14-9(8-24)6-11-15(21)16(26-18(11)23-14)17(25)22-10-2-3-12(19)13(20)7-10/h2-3,6-7,17,22,25H,4-5,8,21H2,1H3.
What are the key properties of (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol?
(3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol has a molecular weight of 376.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4-difluoroanilino)methanol is sourced from PubChem (CID 123841760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).