1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde

C22H20ClN5O3S2 — CID 174415010

IUPAC1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2ccc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3C=O)cc12
InChIInChI=1S/C22H20ClN5O3S2/c23-16-3-2-15-8-21(32-20(15)9-16)33(30,31)28-6-5-27(17(11-28)12-29)10-14-1-4-19-18(7-14)22(24)26-13-25-19/h1-4,7-9,12-13,17H,5-6,10-11H2,(H2,24,25,26)
InChIKeyZTIODLMDCBOWOM-UHFFFAOYSA-N
MW502.02 g/mol
LogP3.15
Rot. Bonds5

About 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde (PubChem CID 174415010) has the molecular formula C22H20ClN5O3S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
PubChem CID174415010
Molecular FormulaC22H20ClN5O3S2
Molecular Weight502.02 g/mol
Exact Mass501.07
IUPAC Name1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2ccc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3C=O)cc12
InChIInChI=1S/C22H20ClN5O3S2/c23-16-3-2-15-8-21(32-20(15)9-16)33(30,31)28-6-5-27(17(11-28)12-29)10-14-1-4-19-18(7-14)22(24)26-13-25-19/h1-4,7-9,12-13,17H,5-6,10-11H2,(H2,24,25,26)
InChIKeyZTIODLMDCBOWOM-UHFFFAOYSA-N
XLogP3.15
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde (CID 174415010) is 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde is Nc1ncnc2ccc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3C=O)cc12.
What is the InChIKey of 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde?
The InChIKey is ZTIODLMDCBOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S2/c23-16-3-2-15-8-21(32-20(15)9-16)33(30,31)28-6-5-27(17(11-28)12-29)10-14-1-4-19-18(7-14)22(24)26-13-25-19/h1-4,7-9,12-13,17H,5-6,10-11H2,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde has a molecular weight of 502.02 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174415010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).