methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

C26H25NO3S2 — CID 110503376

IUPACmethyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)sc2ccccc12
InChIInChI=1S/C26H25NO3S2/c1-5-8-18-17-9-6-7-10-21(17)32-23(18)24(28)27-25-22(26(29)30-4)20(14-31-25)19-13-15(2)11-12-16(19)3/h6-7,9-14H,5,8H2,1-4H3,(H,27,28)
InChIKeyCKPOQGFEALTGCP-UHFFFAOYSA-N
MW463.62 g/mol
LogP7.24
Rot. Bonds6

About methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 110503376) has the molecular formula C26H25NO3S2 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID110503376
Molecular FormulaC26H25NO3S2
Molecular Weight463.62 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCc1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)sc2ccccc12
InChIInChI=1S/C26H25NO3S2/c1-5-8-18-17-9-6-7-10-21(17)32-23(18)24(28)27-25-22(26(29)30-4)20(14-31-25)19-13-15(2)11-12-16(19)3/h6-7,9-14H,5,8H2,1-4H3,(H,27,28)
InChIKeyCKPOQGFEALTGCP-UHFFFAOYSA-N
XLogP7.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503326
N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869
ethyl 4-(2,5-dimethylphenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 995720
ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503273
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
methyl 4-(2,5-dimethylphenyl)-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 19727883
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500805
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 110503934

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (CID 110503376) is methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is CCCc1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)sc2ccccc12.
What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is CKPOQGFEALTGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S2/c1-5-8-18-17-9-6-7-10-21(17)32-23(18)24(28)27-25-22(26(29)30-4)20(14-31-25)19-13-15(2)11-12-16(19)3/h6-7,9-14H,5,8H2,1-4H3,(H,27,28).
What are the key properties of methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?
methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).