8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one

C22H17N3O2S2 — CID 156804975

IUPAC8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
SMILESC=CCC1(C)C(=O)c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1=O
InChIInChI=1S/C22H17N3O2S2/c1-3-7-22(2)21(26)15-10-17-14(11-20(15)29(22)27)16(6-8-23-17)25-13-4-5-19-18(9-13)24-12-28-19/h3-6,8-12H,1,7H2,2H3,(H,23,25)
InChIKeyLRPIAKPVAVHJNH-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.23
Rot. Bonds4

About 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one

8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one (PubChem CID 156804975) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one.

Molecular Properties

Compound Name8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
PubChem CID156804975
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC Name8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
SMILESC=CCC1(C)C(=O)c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1=O
InChIInChI=1S/C22H17N3O2S2/c1-3-7-22(2)21(26)15-10-17-14(11-20(15)29(22)27)16(6-8-23-17)25-13-4-5-19-18(9-13)24-12-28-19/h3-6,8-12H,1,7H2,2H3,(H,23,25)
InChIKeyLRPIAKPVAVHJNH-UHFFFAOYSA-N
XLogP5.23
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
CID 156575906
N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269
N-(1,3-benzothiazol-5-yl)-3-(oxetan-3-yloxy)-1,1-dioxothieno[2,3-g]quinolin-8-amine
CID 156575922
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123896802
N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
CID 165123386
(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 118339845
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one?
The IUPAC name of 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one (CID 156804975) is 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one.
What is the SMILES notation for 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one?
The canonical SMILES for 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one is C=CCC1(C)C(=O)c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S1=O.
What is the InChIKey of 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one?
The InChIKey is LRPIAKPVAVHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c1-3-7-22(2)21(26)15-10-17-14(11-20(15)29(22)27)16(6-8-23-17)25-13-4-5-19-18(9-13)24-12-28-19/h3-6,8-12H,1,7H2,2H3,(H,23,25).
What are the key properties of 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one?
8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one has a molecular weight of 419.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one is sourced from PubChem (CID 156804975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).