1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one

C24H29FN2O2S2 — CID 160724811

IUPAC1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
SMILESCOCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CC(C)NC2C
InChIInChI=1S/C24H29FN2O2S2/c1-14-11-18-22(24-27-19-12-16(25)8-9-20(19)31-24)21(30-23(18)15(2)26-14)13-17(28)7-5-4-6-10-29-3/h8-9,12,14-15,26H,4-7,10-11,13H2,1-3H3
InChIKeyVQDBYDMXQIUVTC-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.08
Rot. Bonds9

About 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one

1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one (PubChem CID 160724811) has the molecular formula C24H29FN2O2S2 and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one.

Molecular Properties

Compound Name1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
PubChem CID160724811
Molecular FormulaC24H29FN2O2S2
Molecular Weight460.64 g/mol
Exact Mass460.17
IUPAC Name1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
SMILESCOCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CC(C)NC2C
InChIInChI=1S/C24H29FN2O2S2/c1-14-11-18-22(24-27-19-12-16(25)8-9-20(19)31-24)21(30-23(18)15(2)26-14)13-17(28)7-5-4-6-10-29-3/h8-9,12,14-15,26H,4-7,10-11,13H2,1-3H3
InChIKeyVQDBYDMXQIUVTC-UHFFFAOYSA-N
XLogP6.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one with MolForge

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Related Compounds

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-methoxy-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11785755
2-[(3Z)-3-(1,3-benzothiazol-2-ylmethylidene)-6-fluoro-2-methylinden-1-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 137660067
N-[3-(1,3-Benzothiazol-2-YL)-6-(propan-2-YL)-4,5,6,7-tetrahydrothieno[2,3-C]pyridin-2-YL]cyclohexanecarboxamide
CID 4275874
N-[3-(1,3-Benzothiazol-2-YL)-6-(propan-2-YL)-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL]-2-phenylacetamide
CID 4451757
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]pentanamide
CID 49853161
N-[3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 124111636
3-[[(2S)-butan-2-yl]amino]-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;hydrochloride
CID 124111702
3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124111708
3-(butan-2-ylamino)-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 124111767
3-[[(2R)-butan-2-yl]amino]-N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124111900
N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 124112035
N-[3-(5-fluoro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 124117852

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one?
The IUPAC name of 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one (CID 160724811) is 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one.
What is the SMILES notation for 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one?
The canonical SMILES for 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one is COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(F)ccc3s1)CC(C)NC2C.
What is the InChIKey of 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one?
The InChIKey is VQDBYDMXQIUVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S2/c1-14-11-18-22(24-27-19-12-16(25)8-9-20(19)31-24)21(30-23(18)15(2)26-14)13-17(28)7-5-4-6-10-29-3/h8-9,12,14-15,26H,4-7,10-11,13H2,1-3H3.
What are the key properties of 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one?
1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one has a molecular weight of 460.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one is sourced from PubChem (CID 160724811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).