methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate

C14H19N5O3S — CID 7786262

IUPACmethyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2nnnn2C)c1C
InChIInChI=1S/C14H19N5O3S/c1-9-7-11(10(2)19(9)6-5-13(21)22-4)12(20)8-23-14-15-16-17-18(14)3/h7H,5-6,8H2,1-4H3
InChIKeyPNFQAVDFBRLRDS-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.17
Rot. Bonds7

About methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate

methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate (PubChem CID 7786262) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
PubChem CID7786262
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Namemethyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)CSc2nnnn2C)c1C
InChIInChI=1S/C14H19N5O3S/c1-9-7-11(10(2)19(9)6-5-13(21)22-4)12(20)8-23-14-15-16-17-18(14)3/h7H,5-6,8H2,1-4H3
InChIKeyPNFQAVDFBRLRDS-UHFFFAOYSA-N
XLogP1.17
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[2,5-dimethyl-3-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7468692
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920
methyl 3-[3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7666041
methyl 3-[2,5-dimethyl-3-(2-naphthalen-2-ylsulfanylacetyl)pyrrol-1-yl]propanoate
CID 7403146
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2099111
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8021857
methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7798431
methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7599498
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4821885
methyl 4-[2,5-dimethyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrrol-1-yl]butanoate
CID 8706849

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate (CID 7786262) is methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CSc2nnnn2C)c1C.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate?
The InChIKey is PNFQAVDFBRLRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-9-7-11(10(2)19(9)6-5-13(21)22-4)12(20)8-23-14-15-16-17-18(14)3/h7H,5-6,8H2,1-4H3.
What are the key properties of methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate?
methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate has a molecular weight of 337.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]propanoate is sourced from PubChem (CID 7786262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).