[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate

C17H20ClNO2S — CID 15983321

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2S/c1-12-9-11-22-16(12)17(20)21-15(8-10-19(2)3)13-4-6-14(18)7-5-13/h4-7,9,11,15H,8,10H2,1-3H3
InChIKeyFJVVYMOJOPZBRL-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.56
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate (PubChem CID 15983321) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate
PubChem CID15983321
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2S/c1-12-9-11-22-16(12)17(20)21-15(8-10-19(2)3)13-4-6-14(18)7-5-13/h4-7,9,11,15H,8,10H2,1-3H3
InChIKeyFJVVYMOJOPZBRL-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate (CID 15983321) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate?
The InChIKey is FJVVYMOJOPZBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-12-9-11-22-16(12)17(20)21-15(8-10-19(2)3)13-4-6-14(18)7-5-13/h4-7,9,11,15H,8,10H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate has a molecular weight of 337.87 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 15983321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).