methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C25H22N2O5S — CID 17281923

IUPACmethyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILES[H]/N=c1\oc2c(OCC)cccc2cc1C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C25H22N2O5S/c1-4-31-19-7-5-6-16-12-17(22(26)32-21(16)19)23(28)27-24-20(25(29)30-3)18(13-33-24)15-10-8-14(2)9-11-15/h5-13,26H,4H2,1-3H3,(H,27,28)/b26-22-
InChIKeyVLEFVAYJWUCAOV-ROMGYVFFSA-N
MW462.53 g/mol
LogP5.39
Rot. Bonds6

About methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 17281923) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID17281923
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILES[H]/N=c1\oc2c(OCC)cccc2cc1C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C25H22N2O5S/c1-4-31-19-7-5-6-16-12-17(22(26)32-21(16)19)23(28)27-24-20(25(29)30-3)18(13-33-24)15-10-8-14(2)9-11-15/h5-13,26H,4H2,1-3H3,(H,27,28)/b26-22-
InChIKeyVLEFVAYJWUCAOV-ROMGYVFFSA-N
XLogP5.39
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)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

N-(2,5-dimethylphenyl)-8-ethoxy-2-iminochromene-3-carboxamide
CID 19573907
propan-2-yl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19289071
8-ethoxy-2-imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 19573973
8-ethoxy-2-imino-N-(2-methoxyphenyl)chromene-3-carboxamide
CID 19573961
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19572105
8-ethoxy-2-imino-N-naphthalen-1-ylchromene-3-carboxamide
CID 19574031
ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 19289158
ethyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17281894
methyl 5-ethyl-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19572236
8-ethoxy-2-imino-N-[(1R)-1-phenylethyl]chromene-3-carboxamide
CID 40655174
methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 17281910
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 17281923) is methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is [H]/N=c1\oc2c(OCC)cccc2cc1C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is VLEFVAYJWUCAOV-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-4-31-19-7-5-6-16-12-17(22(26)32-21(16)19)23(28)27-24-20(25(29)30-3)18(13-33-24)15-10-8-14(2)9-11-15/h5-13,26H,4H2,1-3H3,(H,27,28)/b26-22-.
What are the key properties of methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17281923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).