N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine

C22H22N4S — CID 121453101

IUPACN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C22H22N4S/c1-26(2)12-11-23-22-19-14-16-6-3-4-7-17(16)15-20(19)24-21(25-22)10-9-18-8-5-13-27-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,24,25)/b10-9+
InChIKeyGAEVEHHBAUZFLY-MDZDMXLPSA-N
MW374.51 g/mol
LogP4.99
Rot. Bonds6

About N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine (PubChem CID 121453101) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
PubChem CID121453101
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC NameN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C22H22N4S/c1-26(2)12-11-23-22-19-14-16-6-3-4-7-17(16)15-20(19)24-21(25-22)10-9-18-8-5-13-27-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,24,25)/b10-9+
InChIKeyGAEVEHHBAUZFLY-MDZDMXLPSA-N
XLogP4.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine (CID 121453101) is N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine is CN(C)CCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is GAEVEHHBAUZFLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22N4S/c1-26(2)12-11-23-22-19-14-16-6-3-4-7-17(16)15-20(19)24-21(25-22)10-9-18-8-5-13-27-18/h3-10,13-15H,11-12H2,1-2H3,(H,23,24,25)/b10-9+.
What are the key properties of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 374.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 121453101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).