2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

C20H21N3O3S — CID 5048688

IUPAC2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-2-3-10-21-19-14-6-4-5-7-15(14)22-20(23-19)27-12-18(26)13-8-9-16(24)17(25)11-13/h4-9,11,24-25H,2-3,10,12H2,1H3,(H,21,22,23)
InChIKeyNVRWIEATTGREGW-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.23
Rot. Bonds8

About 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 5048688) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID5048688
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C20H21N3O3S/c1-2-3-10-21-19-14-6-4-5-7-15(14)22-20(23-19)27-12-18(26)13-8-9-16(24)17(25)11-13/h4-9,11,24-25H,2-3,10,12H2,1H3,(H,21,22,23)
InChIKeyNVRWIEATTGREGW-UHFFFAOYSA-N
XLogP4.23
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethanone
CID 715454
1-[3-[[4-(Benzylamino)quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4646236
1-(4-Methoxy-3-(((4-(phenethylamino)quinazolin-2-yl)thio)methyl)phenyl)ethanone
CID 3289367
2-((4-((3,4-Dimethoxyphenethyl)amino)quinazolin-2-yl)thio)-1-(4-fluorophenyl)ethanone
CID 3601382
N-[2-[[2-(diethylamino)quinazolin-4-yl]amino]ethyl]-3,4,5-trihydroxybenzamide;methanesulfonic acid
CID 44269282
Antibacterial agent 76
CID 163196464
Antibacterial agent 77
CID 163196465
1-(3,4-Dihydroxyphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 6618779
1-(3,4-Dihydroxyphenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301777
1-(3,4-Dihydroxyphenyl)-2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanone
CID 1305489
1-(3,4-Dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 5058962
1-(3,4-Dihydroxyphenyl)-2-[4-(2-methoxyethylamino)quinazolin-2-yl]sulfanylethanone
CID 3586590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (CID 5048688) is 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is CCCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is NVRWIEATTGREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-3-10-21-19-14-6-4-5-7-15(14)22-20(23-19)27-12-18(26)13-8-9-16(24)17(25)11-13/h4-9,11,24-25H,2-3,10,12H2,1H3,(H,21,22,23).
What are the key properties of 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 383.47 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)quinazolin-2-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 5048688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).