methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate

C19H21N5O3S — CID 110503186

IUPACmethyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H21N5O3S/c1-10-6-7-13(8-11(10)2)16-12(3)28-18(17(16)19(26)27-5)20-15(25)9-14-21-22-23-24(14)4/h6-8H,9H2,1-5H3,(H,20,25)
InChIKeySQPDJWHSJXNNPE-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.83
Rot. Bonds5

About methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 110503186) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID110503186
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Namemethyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H21N5O3S/c1-10-6-7-13(8-11(10)2)16-12(3)28-18(17(16)19(26)27-5)20-15(25)9-14-21-22-23-24(14)4/h6-8H,9H2,1-5H3,(H,20,25)
InChIKeySQPDJWHSJXNNPE-UHFFFAOYSA-N
XLogP2.83
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 110503165
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503199
4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748726
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19636835
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
(3S)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521344
(3R)-5-[[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521342
methyl 5-methyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17301588
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate (CID 110503186) is methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2nnnn2C)sc(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SQPDJWHSJXNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-10-6-7-13(8-11(10)2)16-12(3)28-18(17(16)19(26)27-5)20-15(25)9-14-21-22-23-24(14)4/h6-8H,9H2,1-5H3,(H,20,25).
What are the key properties of methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).