(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide

C22H23N3O2S — CID 169268993

IUPAC(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide
SMILESC/C(N)=C/C(=S)NC(C)c1cc(C)cc2c(=O)c(C)c(-c3cccnc3)oc12
InChIInChI=1S/C22H23N3O2S/c1-12-8-17(15(4)25-19(28)10-13(2)23)22-18(9-12)20(26)14(3)21(27-22)16-6-5-7-24-11-16/h5-11,15H,23H2,1-4H3,(H,25,28)/b13-10-
InChIKeyYZSOTURLFUWMSA-RAXLEYEMSA-N
MW393.51 g/mol
LogP4.31
Rot. Bonds4

About (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide

(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide (PubChem CID 169268993) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide
PubChem CID169268993
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide
SMILESC/C(N)=C/C(=S)NC(C)c1cc(C)cc2c(=O)c(C)c(-c3cccnc3)oc12
InChIInChI=1S/C22H23N3O2S/c1-12-8-17(15(4)25-19(28)10-13(2)23)22-18(9-12)20(26)14(3)21(27-22)16-6-5-7-24-11-16/h5-11,15H,23H2,1-4H3,(H,25,28)/b13-10-
InChIKeyYZSOTURLFUWMSA-RAXLEYEMSA-N
XLogP4.31
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide with MolForge

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Related Compounds

8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
8-[(1R)-1-(1H-indol-4-ylamino)ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270085
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922
N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
CID 174171490
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethylcarbamic acid
CID 174204740

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide?
The IUPAC name of (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide (CID 169268993) is (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide.
What is the SMILES notation for (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide?
The canonical SMILES for (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide is C/C(N)=C/C(=S)NC(C)c1cc(C)cc2c(=O)c(C)c(-c3cccnc3)oc12.
What is the InChIKey of (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide?
The InChIKey is YZSOTURLFUWMSA-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-12-8-17(15(4)25-19(28)10-13(2)23)22-18(9-12)20(26)14(3)21(27-22)16-6-5-7-24-11-16/h5-11,15H,23H2,1-4H3,(H,25,28)/b13-10-.
What are the key properties of (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide?
(Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide has a molecular weight of 393.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]but-2-enethioamide is sourced from PubChem (CID 169268993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).