1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one

C23H24ClN5O3S — CID 174448595

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
SMILESCCO[C@@H](C(=O)C=Cc1ccc(Cl)s1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1
InChIInChI=1S/C23H24ClN5O3S/c1-2-32-23(19(30)7-4-16-5-8-20(24)33-16)29-10-9-28(21(31)13-29)12-15-3-6-17-18(11-15)26-14-27-22(17)25/h3-8,11,14,23H,2,9-10,12-13H2,1H3,(H2,25,26,27)/t23-/m0/s1
InChIKeyUDMABOJTQUHJHE-QHCPKHFHSA-N
MW486.00 g/mol
LogP3.22
Rot. Bonds8

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one (PubChem CID 174448595) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
PubChem CID174448595
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
SMILESCCO[C@@H](C(=O)C=Cc1ccc(Cl)s1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1
InChIInChI=1S/C23H24ClN5O3S/c1-2-32-23(19(30)7-4-16-5-8-20(24)33-16)29-10-9-28(21(31)13-29)12-15-3-6-17-18(11-15)26-14-27-22(17)25/h3-8,11,14,23H,2,9-10,12-13H2,1H3,(H2,25,26,27)/t23-/m0/s1
InChIKeyUDMABOJTQUHJHE-QHCPKHFHSA-N
XLogP3.22
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one
CID 67014110
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(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)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
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
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 70123009
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
CID 69024936
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one (CID 174448595) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one is CCO[C@@H](C(=O)C=Cc1ccc(Cl)s1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one?
The InChIKey is UDMABOJTQUHJHE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-2-32-23(19(30)7-4-16-5-8-20(24)33-16)29-10-9-28(21(31)13-29)12-15-3-6-17-18(11-15)26-14-27-22(17)25/h3-8,11,14,23H,2,9-10,12-13H2,1H3,(H2,25,26,27)/t23-/m0/s1.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one has a molecular weight of 486.00 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one is sourced from PubChem (CID 174448595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).