1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

C23H22N4O2S2 — CID 148994054

IUPAC1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C
InChIInChI=1S/C23H22N4O2S2/c1-14-16(4-3-9-27(14)22(28)12-29-2)21-11-17-18(7-8-24-23(17)31-21)26-15-5-6-20-19(10-15)25-13-30-20/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,24,26)
InChIKeyPYGHYRWVDOLFRF-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.30
Rot. Bonds5

About 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone

1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (PubChem CID 148994054) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
PubChem CID148994054
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C
InChIInChI=1S/C23H22N4O2S2/c1-14-16(4-3-9-27(14)22(28)12-29-2)21-11-17-18(7-8-24-23(17)31-21)26-15-5-6-20-19(10-15)25-13-30-20/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,24,26)
InChIKeyPYGHYRWVDOLFRF-UHFFFAOYSA-N
XLogP5.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone (CID 148994054) is 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1C.
What is the InChIKey of 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?
The InChIKey is PYGHYRWVDOLFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-14-16(4-3-9-27(14)22(28)12-29-2)21-11-17-18(7-8-24-23(17)31-21)26-15-5-6-20-19(10-15)25-13-30-20/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,24,26).
What are the key properties of 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone?
1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone has a molecular weight of 450.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 148994054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).