1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione

C22H18ClN5O2S2 — CID 67015100

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione
SMILESNc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)s5)s4)C(=O)C3=O)ccc12
InChIInChI=1S/C22H18ClN5O2S2/c23-19-6-5-18(32-19)17-4-2-14(31-17)11-28-8-7-27(21(29)22(28)30)10-13-1-3-15-16(9-13)25-12-26-20(15)24/h1-6,9,12H,7-8,10-11H2,(H2,24,25,26)
InChIKeyNVLFEKOQSITTSC-UHFFFAOYSA-N
MW484.01 g/mol
LogP4.03
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione (PubChem CID 67015100) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione
PubChem CID67015100
Molecular FormulaC22H18ClN5O2S2
Molecular Weight484.01 g/mol
Exact Mass483.06
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione
SMILESNc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)s5)s4)C(=O)C3=O)ccc12
InChIInChI=1S/C22H18ClN5O2S2/c23-19-6-5-18(32-19)17-4-2-14(31-17)11-28-8-7-27(21(29)22(28)30)10-13-1-3-15-16(9-13)25-12-26-20(15)24/h1-6,9,12H,7-8,10-11H2,(H2,24,25,26)
InChIKeyNVLFEKOQSITTSC-UHFFFAOYSA-N
XLogP4.03
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione (CID 67015100) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione is Nc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)s5)s4)C(=O)C3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is NVLFEKOQSITTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c23-19-6-5-18(32-19)17-4-2-14(31-17)11-28-8-7-27(21(29)22(28)30)10-13-1-3-15-16(9-13)25-12-26-20(15)24/h1-6,9,12H,7-8,10-11H2,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 484.01 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 67015100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).