methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate

C16H15Cl2NO3S — CID 47087127

IUPACmethyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)(C)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H15Cl2NO3S/c1-16(2,9-4-5-10(17)11(18)8-9)19-14(20)12-6-7-13(23-12)15(21)22-3/h4-8H,1-3H3,(H,19,20)
InChIKeyREBWVNOUABRWFQ-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.51
Rot. Bonds4

About methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate

methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate (PubChem CID 47087127) has the molecular formula C16H15Cl2NO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate
PubChem CID47087127
Molecular FormulaC16H15Cl2NO3S
Molecular Weight372.27 g/mol
Exact Mass371.01
IUPAC Namemethyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)(C)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H15Cl2NO3S/c1-16(2,9-4-5-10(17)11(18)8-9)19-14(20)12-6-7-13(23-12)15(21)22-3/h4-8H,1-3H3,(H,19,20)
InChIKeyREBWVNOUABRWFQ-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
N-[2-(3,4-dichlorophenyl)propan-2-yl]-3-methylsulfonylbenzamide
CID 49334241
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
N-[2-(3,4-dichlorophenyl)propan-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 49149193
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110015514
methyl 2-(3,4-dichlorophenyl)-2-(methylamino)propanoate;hydrochloride
CID 75481381
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
methyl 5-[2-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylate
CID 55923793
methyl 5-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]thiophene-2-carboxylate
CID 55804119
methyl 5-(ethoxycarbamoyl)thiophene-2-carboxylate
CID 47154054
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119938128

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate (CID 47087127) is methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NC(C)(C)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is REBWVNOUABRWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3S/c1-16(2,9-4-5-10(17)11(18)8-9)19-14(20)12-6-7-13(23-12)15(21)22-3/h4-8H,1-3H3,(H,19,20).
What are the key properties of methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 372.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,4-dichlorophenyl)propan-2-ylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 47087127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).