ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C25H22ClNO4S2 — CID 19225743

IUPACethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C25H22ClNO4S2/c1-5-31-25(29)20-18(15-7-6-13(2)14(3)10-15)12-32-24(20)27-23(28)22-21(26)17-11-16(30-4)8-9-19(17)33-22/h6-12H,5H2,1-4H3,(H,27,28)
InChIKeyVOYOGCWMOXMAKA-UHFFFAOYSA-N
MW500.04 g/mol
LogP7.34
Rot. Bonds6

About ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19225743) has the molecular formula C25H22ClNO4S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19225743
Molecular FormulaC25H22ClNO4S2
Molecular Weight500.04 g/mol
Exact Mass499.07
IUPAC Nameethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1sc2ccc(OC)cc2c1Cl
InChIInChI=1S/C25H22ClNO4S2/c1-5-31-25(29)20-18(15-7-6-13(2)14(3)10-15)12-32-24(20)27-23(28)22-21(26)17-11-16(30-4)8-9-19(17)33-22/h6-12H,5H2,1-4H3,(H,27,28)
InChIKeyVOYOGCWMOXMAKA-UHFFFAOYSA-N
XLogP7.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4093122
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 5098755
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 19225743) is ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1sc2ccc(OC)cc2c1Cl.
What is the InChIKey of ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is VOYOGCWMOXMAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4S2/c1-5-31-25(29)20-18(15-7-6-13(2)14(3)10-15)12-32-24(20)27-23(28)22-21(26)17-11-16(30-4)8-9-19(17)33-22/h6-12H,5H2,1-4H3,(H,27,28).
What are the key properties of ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 500.04 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19225743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).