2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one

C31H28N6O2S — CID 19099546

IUPAC2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H28N6O2S/c1-2-3-9-28-32-27-16-13-22(20-39-29-10-6-17-40-29)18-26(27)31(38)37(28)19-21-11-14-23(15-12-21)24-7-4-5-8-25(24)30-33-35-36-34-30/h4-8,10-18H,2-3,9,19-20H2,1H3,(H,33,34,35,36)
InChIKeyPMHGZZDFOKBNPN-UHFFFAOYSA-N
MW548.67 g/mol
LogP6.28
Rot. Bonds10

About 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one (PubChem CID 19099546) has the molecular formula C31H28N6O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
PubChem CID19099546
Molecular FormulaC31H28N6O2S
Molecular Weight548.67 g/mol
Exact Mass548.20
IUPAC Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
SMILESCCCCc1nc2ccc(COc3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H28N6O2S/c1-2-3-9-28-32-27-16-13-22(20-39-29-10-6-17-40-29)18-26(27)31(38)37(28)19-21-11-14-23(15-12-21)24-7-4-5-8-25(24)30-33-35-36-34-30/h4-8,10-18H,2-3,9,19-20H2,1H3,(H,33,34,35,36)
InChIKeyPMHGZZDFOKBNPN-UHFFFAOYSA-N
XLogP6.28
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one with MolForge

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Related Compounds

2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
2-butyl-7-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 139650663
2-butyl-6-[5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942282
2-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-thiophen-2-ylimidazo[4,5-b]pyridine
CID 22100409
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131873108
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-butyl-6-[hydroxy(oxolan-2-yl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19098122
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylic acid
CID 67838065

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one?
The IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one (CID 19099546) is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one?
The canonical SMILES for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one is CCCCc1nc2ccc(COc3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one?
The InChIKey is PMHGZZDFOKBNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2S/c1-2-3-9-28-32-27-16-13-22(20-39-29-10-6-17-40-29)18-26(27)31(38)37(28)19-21-11-14-23(15-12-21)24-7-4-5-8-25(24)30-33-35-36-34-30/h4-8,10-18H,2-3,9,19-20H2,1H3,(H,33,34,35,36).
What are the key properties of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one?
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one has a molecular weight of 548.67 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one is sourced from PubChem (CID 19099546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).