[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid

C20H23N5O4S — CID 171687099

IUPAC[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
SMILESCc1sc(-n2cnnn2)c(C(=O)N2CCC(Cc3ccc(O)cc3)C2)c1C.O=CO
InChIInChI=1S/C19H21N5O2S.CH2O2/c1-12-13(2)27-19(24-11-20-21-22-24)17(12)18(26)23-8-7-15(10-23)9-14-3-5-16(25)6-4-14;2-1-3/h3-6,11,15,25H,7-10H2,1-2H3;1H,(H,2,3)
InChIKeyRZUAZTVJPVEXHO-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds4

About [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid

[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid (PubChem CID 171687099) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid.

Molecular Properties

Compound Name[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
PubChem CID171687099
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
SMILESCc1sc(-n2cnnn2)c(C(=O)N2CCC(Cc3ccc(O)cc3)C2)c1C.O=CO
InChIInChI=1S/C19H21N5O2S.CH2O2/c1-12-13(2)27-19(24-11-20-21-22-24)17(12)18(26)23-8-7-15(10-23)9-14-3-5-16(25)6-4-14;2-1-3/h3-6,11,15,25H,7-10H2,1-2H3;1H,(H,2,3)
InChIKeyRZUAZTVJPVEXHO-UHFFFAOYSA-N
XLogP2.45
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163313037
N-cycloheptyl-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 45492077
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 166616660
formic acid;1-[3-[[5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 171329697
2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 166612878
3-[[1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]benzamide
CID 56911445
3-[[(3R)-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]benzamide
CID 95726343
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 166623326
4,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 125432810
(3-fluoro-2-pyridinyl)-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166615059
N-[4-[3-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carbonyl]-3-methylphenyl]acetamide
CID 166623373
4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56909941

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The IUPAC name of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid (CID 171687099) is [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid.
What is the SMILES notation for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The canonical SMILES for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid is Cc1sc(-n2cnnn2)c(C(=O)N2CCC(Cc3ccc(O)cc3)C2)c1C.O=CO.
What is the InChIKey of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
The InChIKey is RZUAZTVJPVEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.CH2O2/c1-12-13(2)27-19(24-11-20-21-22-24)17(12)18(26)23-8-7-15(10-23)9-14-3-5-16(25)6-4-14;2-1-3/h3-6,11,15,25H,7-10H2,1-2H3;1H,(H,2,3).
What are the key properties of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid?
[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid has a molecular weight of 429.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid is sourced from PubChem (CID 171687099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).