formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

C18H26N6O5S — CID 171707065

IUPACformic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2c(-n3cnnn3)sc(C)c2C)N1C.O=CO
InChIInChI=1S/C17H24N6O3S.CH2O2/c1-10-11(2)27-17(23-9-19-20-21-23)15(10)16(25)18-8-13-6-5-12(22(13)3)7-14(24)26-4;2-1-3/h9,12-13H,5-8H2,1-4H3,(H,18,25);1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyPRNXHOHMCWTLHQ-KZCZEQIWSA-N
MW438.51 g/mol
LogP0.80
Rot. Bonds6

About formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate

formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (PubChem CID 171707065) has the molecular formula C18H26N6O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
PubChem CID171707065
Molecular FormulaC18H26N6O5S
Molecular Weight438.51 g/mol
Exact Mass438.17
IUPAC Nameformic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2c(-n3cnnn3)sc(C)c2C)N1C.O=CO
InChIInChI=1S/C17H24N6O3S.CH2O2/c1-10-11(2)27-17(23-9-19-20-21-23)15(10)16(25)18-8-13-6-5-12(22(13)3)7-14(24)26-4;2-1-3/h9,12-13H,5-8H2,1-4H3,(H,18,25);1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyPRNXHOHMCWTLHQ-KZCZEQIWSA-N
XLogP0.80
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 125432810
N-cycloheptyl-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 45492077
N-[2-(4-hydroxyphenyl)ethyl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 125433878
formic acid;methyl 2-[(2R,5S)-1-methyl-5-[[[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 172910035
N-[2-hydroxy-2-(6-oxo-1H-pyridin-2-yl)ethyl]-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 163310420
4,5-dimethyl-N-[2-(2-phenylimidazol-1-yl)ethyl]-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 125432851
[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
CID 171687099
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
CID 171710574
4,5-dimethyl-2-(tetrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
CID 125433837
methyl 2-[(2R,5S)-5-[[(2,6-dimethoxypyridine-3-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetate
CID 165425398
N-(5-chloro-2-methoxyphenyl)-4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 51044801
4,5-dimethyl-2-pyrrol-1-yl-N'-[4-(tetrazol-1-yl)benzoyl]thiophene-3-carbohydrazide
CID 31261165

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The IUPAC name of formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate (CID 171707065) is formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate.
What is the SMILES notation for formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The canonical SMILES for formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2c(-n3cnnn3)sc(C)c2C)N1C.O=CO.
What is the InChIKey of formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
The InChIKey is PRNXHOHMCWTLHQ-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H24N6O3S.CH2O2/c1-10-11(2)27-17(23-9-19-20-21-23)15(10)16(25)18-8-13-6-5-12(22(13)3)7-14(24)26-4;2-1-3/h9,12-13H,5-8H2,1-4H3,(H,18,25);1H,(H,2,3)/t12-,13+;/m1./s1.
What are the key properties of formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate?
formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate has a molecular weight of 438.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[(2R,5S)-5-[[[4,5-dimethyl-2-(tetrazol-1-yl)thiophene-3-carbonyl]amino]methyl]-1-methylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 171707065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).