3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide

C22H20N8OS — CID 46176375

IUPAC3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C22H20N8OS/c1-13-11-15(22(23)31)3-5-17(13)30-16(12-20-25-27-28-26-20)4-6-18(30)19-7-8-21(32-19)29-10-9-24-14(29)2/h3-11H,12H2,1-2H3,(H2,23,31)(H,25,26,27,28)
InChIKeyCFDATQLSOHOIJN-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.21
Rot. Bonds6

About 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide

3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide (PubChem CID 46176375) has the molecular formula C22H20N8OS and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide.

Molecular Properties

Compound Name3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide
PubChem CID46176375
Molecular FormulaC22H20N8OS
Molecular Weight444.52 g/mol
Exact Mass444.15
IUPAC Name3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide
SMILESCc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(-n2ccnc2C)s1
InChIInChI=1S/C22H20N8OS/c1-13-11-15(22(23)31)3-5-17(13)30-16(12-20-25-27-28-26-20)4-6-18(30)19-7-8-21(32-19)29-10-9-24-14(29)2/h3-11H,12H2,1-2H3,(H2,23,31)(H,25,26,27,28)
InChIKeyCFDATQLSOHOIJN-UHFFFAOYSA-N
XLogP3.21
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide?
The IUPAC name of 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide (CID 46176375) is 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide.
What is the SMILES notation for 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide?
The canonical SMILES for 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide is Cc1cc(C(N)=O)ccc1-n1c(Cc2nn[nH]n2)ccc1-c1ccc(-n2ccnc2C)s1.
What is the InChIKey of 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide?
The InChIKey is CFDATQLSOHOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8OS/c1-13-11-15(22(23)31)3-5-17(13)30-16(12-20-25-27-28-26-20)4-6-18(30)19-7-8-21(32-19)29-10-9-24-14(29)2/h3-11H,12H2,1-2H3,(H2,23,31)(H,25,26,27,28).
What are the key properties of 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide?
3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide has a molecular weight of 444.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]benzamide is sourced from PubChem (CID 46176375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).