methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate

C17H19NO3S — CID 24509325

IUPACmethyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCCCc1ccc(C(=O)Nc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C17H19NO3S/c1-3-4-5-12-6-8-13(9-7-12)16(19)18-15-11-10-14(22-15)17(20)21-2/h6-11H,3-5H2,1-2H3,(H,18,19)
InChIKeyLOSKHIBKZUDHBR-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.13
Rot. Bonds6

About methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate

methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 24509325) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID24509325
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCCCc1ccc(C(=O)Nc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C17H19NO3S/c1-3-4-5-12-6-8-13(9-7-12)16(19)18-15-11-10-14(22-15)17(20)21-2/h6-11H,3-5H2,1-2H3,(H,18,19)
InChIKeyLOSKHIBKZUDHBR-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 5-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24632476
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
4-butyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83101910
N-(4-butylphenyl)-4-(4-methylphenoxy)benzamide
CID 16651108
amino 4-butylbenzoate
CID 68976158
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(3-acetamido-4-methoxyphenyl)-4-butylbenzamide
CID 24666778
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate (CID 24509325) is methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate is CCCCc1ccc(C(=O)Nc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is LOSKHIBKZUDHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-4-5-12-6-8-13(9-7-12)16(19)18-15-11-10-14(22-15)17(20)21-2/h6-11H,3-5H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate?
methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-butylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 24509325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).