N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide

C26H26N4O3S — CID 4108527

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-32-22-12-9-17(15-23(22)33-2)13-14-27-25(31)19-10-7-18(8-11-19)16-28-24-20-5-3-4-6-21(20)29-26(34)30-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyRJVHBSQGHLBEKX-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.89
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (PubChem CID 4108527) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
PubChem CID4108527
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-32-22-12-9-17(15-23(22)33-2)13-14-27-25(31)19-10-7-18(8-11-19)16-28-24-20-5-3-4-6-21(20)29-26(34)30-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyRJVHBSQGHLBEKX-UHFFFAOYSA-N
XLogP4.89
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (CID 4108527) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is COc1ccc(CCNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The InChIKey is RJVHBSQGHLBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-32-22-12-9-17(15-23(22)33-2)13-14-27-25(31)19-10-7-18(8-11-19)16-28-24-20-5-3-4-6-21(20)29-26(34)30-24/h3-12,15H,13-14,16H2,1-2H3,(H,27,31)(H2,28,29,30,34).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide has a molecular weight of 474.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 4108527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).