1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol

C18H18F2N4OS — CID 172582314

IUPAC1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)CCN(F)F)sc3c2)cnc1N
InChIInChI=1S/C18H18F2N4OS/c1-22-9-14-6-13(10-23-18(14)21)11-2-3-12-8-17(26-16(12)7-11)15(25)4-5-24(19)20/h2-3,6-10,15,25H,4-5H2,1H3,(H2,21,23)/b22-9+
InChIKeyKXQONDOLDWCNOX-LSFURLLWSA-N
MW376.43 g/mol
LogP4.09
Rot. Bonds6

About 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol

1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol (PubChem CID 172582314) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol.

Molecular Properties

Compound Name1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol
PubChem CID172582314
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)CCN(F)F)sc3c2)cnc1N
InChIInChI=1S/C18H18F2N4OS/c1-22-9-14-6-13(10-23-18(14)21)11-2-3-12-8-17(26-16(12)7-11)15(25)4-5-24(19)20/h2-3,6-10,15,25H,4-5H2,1H3,(H2,21,23)/b22-9+
InChIKeyKXQONDOLDWCNOX-LSFURLLWSA-N
XLogP4.09
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-(1-Benzothiophen-2-yl)-3-[3-(methoxymethyl)phenyl]pyridin-2-amine
CID 155569435
[2-(2-Dimethylamino-ethyl)-benzo[b]thiophen-3-yl]-(2-fluoro-pyridin-3-yl)-methanol
CID 58591576
1-(5-Fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 141109436
[5-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582279
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol;2,2-dimethylbutane;ethane
CID 172582317
[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-(3,3-difluorocyclobutyl)methanol
CID 172582318
5-[2-[(3,3-Difluorocyclobutyl)methyl]-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
CID 172582369
1-[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172582471
3-Amino-1-(6-fluoro-1-benzothiophen-2-yl)-2-pyridin-3-ylpropan-1-ol
CID 81106133
[4-[4-Amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]methanol
CID 91800704
(5-Fluoro-1-benzothiophen-2-yl)-(5-fluoro-3-pyridinyl)methanol
CID 105080414
(5-Fluoro-1-benzothiophen-2-yl)-(5-methyl-3-pyridinyl)methanol
CID 105120051

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol?
The IUPAC name of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol (CID 172582314) is 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol.
What is the SMILES notation for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol?
The canonical SMILES for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol is C/N=C/c1cc(-c2ccc3cc(C(O)CCN(F)F)sc3c2)cnc1N.
What is the InChIKey of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol?
The InChIKey is KXQONDOLDWCNOX-LSFURLLWSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-22-9-14-6-13(10-23-18(14)21)11-2-3-12-8-17(26-16(12)7-11)15(25)4-5-24(19)20/h2-3,6-10,15,25H,4-5H2,1H3,(H2,21,23)/b22-9+.
What are the key properties of 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol?
1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol has a molecular weight of 376.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3-(difluoroamino)propan-1-ol is sourced from PubChem (CID 172582314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).