N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine

C21H17N3O2S2 — CID 156575906

IUPACN-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
SMILESCC(C)C1=Cc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O
InChIInChI=1S/C21H17N3O2S2/c1-12(2)20-8-13-7-17-15(10-21(13)28(20,25)26)16(5-6-22-17)24-14-3-4-19-18(9-14)23-11-27-19/h3-12H,1-2H3,(H,22,24)
InChIKeyMGFVTHPWCKTPLB-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.37
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine

N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine (PubChem CID 156575906) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
PubChem CID156575906
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
SMILESCC(C)C1=Cc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O
InChIInChI=1S/C21H17N3O2S2/c1-12(2)20-8-13-7-17-15(10-21(13)28(20,25)26)16(5-6-22-17)24-14-3-4-19-18(9-14)23-11-27-19/h3-12H,1-2H3,(H,22,24)
InChIKeyMGFVTHPWCKTPLB-UHFFFAOYSA-N
XLogP5.37
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
CID 165123386
N-(1,3-benzothiazol-5-yl)-3-(oxetan-3-yloxy)-1,1-dioxothieno[2,3-g]quinolin-8-amine
CID 156575922
N-imidazo[1,2-a]pyridin-7-yl-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine
CID 156566132
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123896802
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248
8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
CID 156804975

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine (CID 156575906) is N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine is CC(C)C1=Cc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine?
The InChIKey is MGFVTHPWCKTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-12(2)20-8-13-7-17-15(10-21(13)28(20,25)26)16(5-6-22-17)24-14-3-4-19-18(9-14)23-11-27-19/h3-12H,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine?
N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine has a molecular weight of 407.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine is sourced from PubChem (CID 156575906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).