ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate

C24H21N5O3S2 — CID 139226047

IUPACethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)Nc2ncc(/N=N/c3ccccc3)s2)c1C
InChIInChI=1S/C24H21N5O3S2/c1-3-32-23(31)19-15(2)20(34-22(19)26-16-10-6-4-7-11-16)21(30)27-24-25-14-18(33-24)29-28-17-12-8-5-9-13-17/h4-14,26H,3H2,1-2H3,(H,25,27,30)/b29-28+
InChIKeyVFCGAANUDUCZNK-ZQHSETAFSA-N
MW491.60 g/mol
LogP7.10
Rot. Bonds8

About ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate

ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate (PubChem CID 139226047) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate
PubChem CID139226047
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Nameethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)Nc2ncc(/N=N/c3ccccc3)s2)c1C
InChIInChI=1S/C24H21N5O3S2/c1-3-32-23(31)19-15(2)20(34-22(19)26-16-10-6-4-7-11-16)21(30)27-24-25-14-18(33-24)29-28-17-12-8-5-9-13-17/h4-14,26H,3H2,1-2H3,(H,25,27,30)/b29-28+
InChIKeyVFCGAANUDUCZNK-ZQHSETAFSA-N
XLogP7.10
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-anilino-4-methyl-5-[[5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]carbamoyl]thiophene-3-carboxylate
CID 139226049
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
ethyl 5-anilino-3-phenyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 132520423
ethyl 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 54138651
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate (CID 139226047) is ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)Nc2ncc(/N=N/c3ccccc3)s2)c1C.
What is the InChIKey of ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate?
The InChIKey is VFCGAANUDUCZNK-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-3-32-23(31)19-15(2)20(34-22(19)26-16-10-6-4-7-11-16)21(30)27-24-25-14-18(33-24)29-28-17-12-8-5-9-13-17/h4-14,26H,3H2,1-2H3,(H,25,27,30)/b29-28+.
What are the key properties of ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate?
ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 139226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).