methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C14H17N5O3S — CID 17418000

IUPACmethyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2C2CC2)c1C
InChIInChI=1S/C14H17N5O3S/c1-7-11(13(21)22-3)8(2)15-12(7)10(20)6-23-14-16-17-18-19(14)9-4-5-9/h9,15H,4-6H2,1-3H3
InChIKeyIEBZOUFWNPQWRG-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.71
Rot. Bonds6

About methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17418000) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17418000
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namemethyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2C2CC2)c1C
InChIInChI=1S/C14H17N5O3S/c1-7-11(13(21)22-3)8(2)15-12(7)10(20)6-23-14-16-17-18-19(14)9-4-5-9/h9,15H,4-6H2,1-3H3
InChIKeyIEBZOUFWNPQWRG-UHFFFAOYSA-N
XLogP1.71
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40927663
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
ethyl 5-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16516630
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124466
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
CID 60693268
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
ethyl 5-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8674527
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17418000) is methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSc2nnnn2C2CC2)c1C.
What is the InChIKey of methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IEBZOUFWNPQWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-7-11(13(21)22-3)8(2)15-12(7)10(20)6-23-14-16-17-18-19(14)9-4-5-9/h9,15H,4-6H2,1-3H3.
What are the key properties of methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17418000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).