(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one

C23H23ClN4O2S — CID 54489009

IUPAC(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C23H23ClN4O2S/c1-2-20-23(30)27(14-15-3-6-17-18(25)9-10-26-19(17)13-15)11-12-28(20)22(29)8-5-16-4-7-21(24)31-16/h3-10,13,20H,2,11-12,14H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyXUKLJATTXIDZOK-FQEVSTJZSA-N
MW454.98 g/mol
LogP4.19
Rot. Bonds5

About (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one

(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one (PubChem CID 54489009) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
PubChem CID54489009
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C23H23ClN4O2S/c1-2-20-23(30)27(14-15-3-6-17-18(25)9-10-26-19(17)13-15)11-12-28(20)22(29)8-5-16-4-7-21(24)31-16/h3-10,13,20H,2,11-12,14H2,1H3,(H2,25,26)/t20-/m0/s1
InChIKeyXUKLJATTXIDZOK-FQEVSTJZSA-N
XLogP4.19
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
(E)-N-[(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 10412046
4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
CID 67014916
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
CID 67013914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one (CID 54489009) is (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one is CC[C@H]1C(=O)N(Cc2ccc3c(N)ccnc3c2)CCN1C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The InChIKey is XUKLJATTXIDZOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-2-20-23(30)27(14-15-3-6-17-18(25)9-10-26-19(17)13-15)11-12-28(20)22(29)8-5-16-4-7-21(24)31-16/h3-10,13,20H,2,11-12,14H2,1H3,(H2,25,26)/t20-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one?
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one has a molecular weight of 454.98 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 54489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).