methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C18H25N5O3S — CID 9381557

IUPACmethyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)CSc2nnnn2C(C)(C)C)c(C)n(C2CC2)c1C
InChIInChI=1S/C18H25N5O3S/c1-10-14(15(16(25)26-6)11(2)22(10)12-7-8-12)13(24)9-27-17-19-20-21-23(17)18(3,4)5/h12H,7-9H2,1-6H3
InChIKeyBYVXXJRKRVKTKH-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.94
Rot. Bonds6

About methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9381557) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9381557
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Namemethyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)CSc2nnnn2C(C)(C)C)c(C)n(C2CC2)c1C
InChIInChI=1S/C18H25N5O3S/c1-10-14(15(16(25)26-6)11(2)22(10)12-7-8-12)13(24)9-27-17-19-20-21-23(17)18(3,4)5/h12H,7-9H2,1-6H3
InChIKeyBYVXXJRKRVKTKH-UHFFFAOYSA-N
XLogP2.94
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 9381557) is methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(C(=O)CSc2nnnn2C(C)(C)C)c(C)n(C2CC2)c1C.
What is the InChIKey of methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is BYVXXJRKRVKTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-10-14(15(16(25)26-6)11(2)22(10)12-7-8-12)13(24)9-27-17-19-20-21-23(17)18(3,4)5/h12H,7-9H2,1-6H3.
What are the key properties of methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).