4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine

C26H22N6OS — CID 131986075

IUPAC4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1
InChIInChI=1S/C26H22N6OS/c1-3-4-20(12-26-29-31-32-30-26)19-6-8-21(9-7-19)33-14-18-5-10-25-22(11-18)24(15-34-25)23-13-27-16-28-17(23)2/h5-11,13,15-16,20H,12,14H2,1-2H3,(H,29,30,31,32)/t20-/m0/s1
InChIKeyDIWCOMZYWMWMJL-FQEVSTJZSA-N
MW466.57 g/mol
LogP5.11
Rot. Bonds7

About 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine

4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine (PubChem CID 131986075) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine
PubChem CID131986075
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine
SMILESCC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1
InChIInChI=1S/C26H22N6OS/c1-3-4-20(12-26-29-31-32-30-26)19-6-8-21(9-7-19)33-14-18-5-10-25-22(11-18)24(15-34-25)23-13-27-16-28-17(23)2/h5-11,13,15-16,20H,12,14H2,1-2H3,(H,29,30,31,32)/t20-/m0/s1
InChIKeyDIWCOMZYWMWMJL-FQEVSTJZSA-N
XLogP5.11
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine?
The IUPAC name of 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine (CID 131986075) is 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine.
What is the SMILES notation for 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine?
The canonical SMILES for 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine is CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1.
What is the InChIKey of 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine?
The InChIKey is DIWCOMZYWMWMJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-3-4-20(12-26-29-31-32-30-26)19-6-8-21(9-7-19)33-14-18-5-10-25-22(11-18)24(15-34-25)23-13-27-16-28-17(23)2/h5-11,13,15-16,20H,12,14H2,1-2H3,(H,29,30,31,32)/t20-/m0/s1.
What are the key properties of 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine?
4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine has a molecular weight of 466.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[5-[[4-[(2S)-1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]pyrimidine is sourced from PubChem (CID 131986075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).