methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

C18H17N5O3S — CID 16652493

IUPACmethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C
InChIInChI=1S/C18H17N5O3S/c1-11-12(2)27-17(16(11)18(25)26-3)20-15(24)8-7-13-5-4-6-14(9-13)23-10-19-21-22-23/h4-10H,1-3H3,(H,20,24)/b8-7+
InChIKeyGEJJPMLPNFKMPE-BQYQJAHWSA-N
MW383.43 g/mol
LogP2.78
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 16652493) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID16652493
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Namemethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C
InChIInChI=1S/C18H17N5O3S/c1-11-12(2)27-17(16(11)18(25)26-3)20-15(24)8-7-13-5-4-6-14(9-13)23-10-19-21-22-23/h4-10H,1-3H3,(H,20,24)/b8-7+
InChIKeyGEJJPMLPNFKMPE-BQYQJAHWSA-N
XLogP2.78
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate 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

ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652470
ethyl 2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16652471
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
(E)-3-[3-(tetrazol-1-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 16652466
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28858590
(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652477
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (CID 16652493) is methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is GEJJPMLPNFKMPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-12(2)27-17(16(11)18(25)26-3)20-15(24)8-7-13-5-4-6-14(9-13)23-10-19-21-22-23/h4-10H,1-3H3,(H,20,24)/b8-7+.
What are the key properties of methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).