2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C24H24N6OS — CID 51049467

IUPAC2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)SCC2
InChIInChI=1S/C24H24N6OS/c1-2-3-8-21-25-20-13-14-32-22(20)24(31)30(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-26-28-29-27-23/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,26,27,28,29)
InChIKeyXVQQFPQUAFOXRG-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.13
Rot. Bonds7

About 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 51049467) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID51049467
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)SCC2
InChIInChI=1S/C24H24N6OS/c1-2-3-8-21-25-20-13-14-32-22(20)24(31)30(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-26-28-29-27-23/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,26,27,28,29)
InChIKeyXVQQFPQUAFOXRG-UHFFFAOYSA-N
XLogP4.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-n,n-dimethylacetamide
CID 44213343
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2-n-butyl-5-(4'-methylpiperazinocarbonylmethyl)-6-methyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-pyrimidin-4-(3H)-one
CID 54277224
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N,N-diethyl-2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 51049467) is 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)SCC2.
What is the InChIKey of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is XVQQFPQUAFOXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-2-3-8-21-25-20-13-14-32-22(20)24(31)30(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-26-28-29-27-23/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,26,27,28,29).
What are the key properties of 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51049467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).