methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C25H25NO3S — CID 19229497

IUPACmethyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCCc1ccc(C(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OC)cc1
InChIInChI=1S/C25H25NO3S/c1-3-16-8-10-18(11-9-16)23(27)26-24-22(25(28)29-2)21(15-30-24)20-13-12-17-6-4-5-7-19(17)14-20/h8-15H,3-7H2,1-2H3,(H,26,27)
InChIKeyZVSPHPZPBYGGFA-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.90
Rot. Bonds5

About methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19229497) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID19229497
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Namemethyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCCc1ccc(C(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OC)cc1
InChIInChI=1S/C25H25NO3S/c1-3-16-8-10-18(11-9-16)23(27)26-24-22(25(28)29-2)21(15-30-24)20-13-12-17-6-4-5-7-19(17)14-20/h8-15H,3-7H2,1-2H3,(H,26,27)
InChIKeyZVSPHPZPBYGGFA-UHFFFAOYSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[(4-methoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226502
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228443
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
methyl 2-[4-(4-ethylphenoxy)butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228201
methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226380
methyl 2-[(2-fluorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226765
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693540
methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227730
methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19229497) is methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CCc1ccc(C(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is ZVSPHPZPBYGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-3-16-8-10-18(11-9-16)23(27)26-24-22(25(28)29-2)21(15-30-24)20-13-12-17-6-4-5-7-19(17)14-20/h8-15H,3-7H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19229497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).