N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C21H25ClN4S — CID 121453077

IUPACN-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H25ClN4S/c1-3-26(4-2)13-6-12-23-21-18-15-16(22)8-10-19(18)24-20(25-21)11-9-17-7-5-14-27-17/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3,(H,23,24,25)/b11-9+
InChIKeyZMOIJNLEECMATK-PKNBQFBNSA-N
MW400.98 g/mol
LogP5.66
Rot. Bonds9

About N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453077) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453077
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC NameN-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H25ClN4S/c1-3-26(4-2)13-6-12-23-21-18-15-16(22)8-10-19(18)24-20(25-21)11-9-17-7-5-14-27-17/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3,(H,23,24,25)/b11-9+
InChIKeyZMOIJNLEECMATK-PKNBQFBNSA-N
XLogP5.66
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453077) is N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is ZMOIJNLEECMATK-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H25ClN4S/c1-3-26(4-2)13-6-12-23-21-18-15-16(22)8-10-19(18)24-20(25-21)11-9-17-7-5-14-27-17/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3,(H,23,24,25)/b11-9+.
What are the key properties of N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 400.98 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).