1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C25H23N3O2S — CID 4646236

IUPAC1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H23N3O2S/c1-17(29)19-12-13-23(30-2)20(14-19)16-31-25-27-22-11-7-6-10-21(22)24(28-25)26-15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,26,27,28)
InChIKeyHWBXFJNUKFVCNC-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.75
Rot. Bonds8

About 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 4646236) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID4646236
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C25H23N3O2S/c1-17(29)19-12-13-23(30-2)20(14-19)16-31-25-27-22-11-7-6-10-21(22)24(28-25)26-15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,26,27,28)
InChIKeyHWBXFJNUKFVCNC-UHFFFAOYSA-N
XLogP5.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone with MolForge

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Related Compounds

Ssr161421
CID 10201497
1-(4-Methoxyphenyl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442664
1-[3-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53321839
4-[[3-[(4-Methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763499
1-Acetyl-3-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-4-ethoxybenzene
CID 701556
4-methoxy-N''-[2-(2-propylquinazolin-4-yl)sulfanylacetyl]benzohydrazide
CID 1442627
2-[(6-Methoxy-4-methylquinazolin-2-yl)sulfanyl]-1,2-diphenylethanone
CID 2931403
4-[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]-N,N-dimethylbenzamide
CID 3233030
1-[3-[[4-[(4-Chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4391441
N-butyl-2-((4-((4-methoxybenzyl)amino)quinazolin-2-yl)thio)-N-methylacetamide
CID 4548500
4-Methoxy-N-(2-phenyl-quinazolin-4-yl)-benzamide
CID 10594353
(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
CID 127045209

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 4646236) is 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is HWBXFJNUKFVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17(29)19-12-13-23(30-2)20(14-19)16-31-25-27-22-11-7-6-10-21(22)24(28-25)26-15-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 4646236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).