1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone

C22H20N4OS2 — CID 146829670

IUPAC1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1
InChIInChI=1S/C22H20N4OS2/c1-14(27)26-9-3-2-4-15(12-26)21-11-17-18(7-8-23-22(17)29-21)25-16-5-6-20-19(10-16)24-13-28-20/h4-8,10-11,13H,2-3,9,12H2,1H3,(H,23,25)
InChIKeySDTJNZOPLCKJTC-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.68
Rot. Bonds3

About 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone

1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone (PubChem CID 146829670) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone
PubChem CID146829670
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone
SMILESCC(=O)N1CCCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1
InChIInChI=1S/C22H20N4OS2/c1-14(27)26-9-3-2-4-15(12-26)21-11-17-18(7-8-23-22(17)29-21)25-16-5-6-20-19(10-16)24-13-28-20/h4-8,10-11,13H,2-3,9,12H2,1H3,(H,23,25)
InChIKeySDTJNZOPLCKJTC-UHFFFAOYSA-N
XLogP5.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone?
The IUPAC name of 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone (CID 146829670) is 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone?
The canonical SMILES for 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone is CC(=O)N1CCCC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C1.
What is the InChIKey of 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone?
The InChIKey is SDTJNZOPLCKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-14(27)26-9-3-2-4-15(12-26)21-11-17-18(7-8-23-22(17)29-21)25-16-5-6-20-19(10-16)24-13-28-20/h4-8,10-11,13H,2-3,9,12H2,1H3,(H,23,25).
What are the key properties of 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone?
1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone has a molecular weight of 420.56 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone is sourced from PubChem (CID 146829670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).