2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one

C17H21N3O2S — CID 70305039

IUPAC2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one
SMILESC=C(NC(C)C)S/C=C(\N)c1cc(=O)c2ccc(OC)cc2[nH]1
InChIInChI=1S/C17H21N3O2S/c1-10(2)19-11(3)23-9-14(18)16-8-17(21)13-6-5-12(22-4)7-15(13)20-16/h5-10,19H,3,18H2,1-2,4H3,(H,20,21)/b14-9-
InChIKeyNPSYNUNXJGWZIY-ZROIWOOFSA-N
MW331.44 g/mol
LogP3.00
Rot. Bonds6

About 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one

2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one (PubChem CID 70305039) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one
PubChem CID70305039
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one
SMILESC=C(NC(C)C)S/C=C(\N)c1cc(=O)c2ccc(OC)cc2[nH]1
InChIInChI=1S/C17H21N3O2S/c1-10(2)19-11(3)23-9-14(18)16-8-17(21)13-6-5-12(22-4)7-15(13)20-16/h5-10,19H,3,18H2,1-2,4H3,(H,20,21)/b14-9-
InChIKeyNPSYNUNXJGWZIY-ZROIWOOFSA-N
XLogP3.00
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one with MolForge

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Related Compounds

2-acetyl-7-methoxy-1H-quinolin-4-one
CID 59108287
N-[(Z)-1-(7-methoxy-4-oxo-1H-quinolin-2-yl)prop-1-enyl]-N'-propan-2-ylethanimidamide
CID 143056148
acetylene;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methoxy-1H-quinolin-4-one
CID 142895022
7-methoxy-4-oxo-N-propan-2-ylchromene-2-carboxamide
CID 51998193
7-methoxy-2-[5-(propan-2-ylamino)-1H-pyrazol-4-yl]-1H-quinolin-4-one
CID 68723516
5-methoxy-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847836
ethyl 2-(7-methoxy-4-oxo-1H-quinolin-2-yl)acetate
CID 13064085
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
4-hydroxy-3,7-dimethoxy-1H-quinolin-2-one
CID 139718554
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
2-buta-1,3-dien-2-yl-7-methyl-1H-quinolin-4-one
CID 142894990

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one?
The IUPAC name of 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one (CID 70305039) is 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one.
What is the SMILES notation for 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one?
The canonical SMILES for 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one is C=C(NC(C)C)S/C=C(\N)c1cc(=O)c2ccc(OC)cc2[nH]1.
What is the InChIKey of 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one?
The InChIKey is NPSYNUNXJGWZIY-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-10(2)19-11(3)23-9-14(18)16-8-17(21)13-6-5-12(22-4)7-15(13)20-16/h5-10,19H,3,18H2,1-2,4H3,(H,20,21)/b14-9-.
What are the key properties of 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one?
2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[1-(propan-2-ylamino)ethenylsulfanyl]ethenyl]-7-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 70305039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).