ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate

C18H21NO4S — CID 7166948

IUPACethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sccc2C(=O)OCC)c1
InChIInChI=1S/C18H21NO4S/c1-3-5-10-23-14-8-6-7-13(12-14)16(20)19-17-15(9-11-24-17)18(21)22-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyUKAOZXADXMMDGB-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.36
Rot. Bonds8

About ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 7166948) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID7166948
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCCCOc1cccc(C(=O)Nc2sccc2C(=O)OCC)c1
InChIInChI=1S/C18H21NO4S/c1-3-5-10-23-14-8-6-7-13(12-14)16(20)19-17-15(9-11-24-17)18(21)22-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyUKAOZXADXMMDGB-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[(3-butoxybenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167065
N-methyl-2-[(3-pentoxybenzoyl)amino]thiophene-3-carboxamide
CID 7167233
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
CID 7521216
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 43167895
3-pentoxybenzohydrazide
CID 54793157
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate (CID 7166948) is ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate is CCCCOc1cccc(C(=O)Nc2sccc2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is UKAOZXADXMMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-5-10-23-14-8-6-7-13(12-14)16(20)19-17-15(9-11-24-17)18(21)22-4-2/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-butoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 7166948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).