ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate

C21H26N2O5S — CID 7521216

IUPACethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
SMILESCCCCCOc1cccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(N)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-4-6-7-11-28-15-10-8-9-14(12-15)19(25)23-20-16(18(22)24)13(3)17(29-20)21(26)27-5-2/h8-10,12H,4-7,11H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyGQIXDPOFMHBGJU-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.15
Rot. Bonds10

About ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate

ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate (PubChem CID 7521216) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
PubChem CID7521216
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
SMILESCCCCCOc1cccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(N)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-4-6-7-11-28-15-10-8-9-14(12-15)19(25)23-20-16(18(22)24)13(3)17(29-20)21(26)27-5-2/h8-10,12H,4-7,11H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyGQIXDPOFMHBGJU-UHFFFAOYSA-N
XLogP4.15
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 4954977
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate
CID 7166948
2-[(3-pentoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857860
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(3-butoxybenzoyl)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607041
methyl 3-carbamoyl-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018116
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate (CID 7521216) is ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate is CCCCCOc1cccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(N)=O)c1.
What is the InChIKey of ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is GQIXDPOFMHBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-6-7-11-28-15-10-8-9-14(12-15)19(25)23-20-16(18(22)24)13(3)17(29-20)21(26)27-5-2/h8-10,12H,4-7,11H2,1-3H3,(H2,22,24)(H,23,25).
What are the key properties of ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 7521216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).