3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate

C18H20ClNO4S — CID 70573815

IUPAC3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate
SMILESCC(=O)OCCCOC(=O)Cc1cscc1Nc1cccc(C)c1Cl
InChIInChI=1S/C18H20ClNO4S/c1-12-5-3-6-15(18(12)19)20-16-11-25-10-14(16)9-17(22)24-8-4-7-23-13(2)21/h3,5-6,10-11,20H,4,7-9H2,1-2H3
InChIKeyXBSNEKSCRUEWIH-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.49
Rot. Bonds8

About 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate

3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate (PubChem CID 70573815) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate.

Molecular Properties

Compound Name3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate
PubChem CID70573815
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate
SMILESCC(=O)OCCCOC(=O)Cc1cscc1Nc1cccc(C)c1Cl
InChIInChI=1S/C18H20ClNO4S/c1-12-5-3-6-15(18(12)19)20-16-11-25-10-14(16)9-17(22)24-8-4-7-23-13(2)21/h3,5-6,10-11,20H,4,7-9H2,1-2H3
InChIKeyXBSNEKSCRUEWIH-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-3-methylanilino)thiophene-3-carboxylic acid
CID 3014942
2-(2-hydroxyethoxy)ethyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 54173996
benzyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 57287670
1-[4-(2,6-dichloroanilino)thiophen-3-yl]propan-2-one
CID 20759454
2-[4-(2-chloroanilino)thiophen-3-yl]acetic acid
CID 23457189
2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetamide
CID 23457236
2-(2-hydroxyethoxy)ethyl 2-[5-chloro-4-(2,3-dimethylanilino)thiophen-3-yl]acetate
CID 70573562
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
4-(2-methylphenyl)butyl acetate
CID 145430143
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271
3-trimethoxysilylpropyl 2-(2-methylphenyl)acetate
CID 140788680

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate?
The IUPAC name of 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate (CID 70573815) is 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate.
What is the SMILES notation for 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate?
The canonical SMILES for 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate is CC(=O)OCCCOC(=O)Cc1cscc1Nc1cccc(C)c1Cl.
What is the InChIKey of 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate?
The InChIKey is XBSNEKSCRUEWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-12-5-3-6-15(18(12)19)20-16-11-25-10-14(16)9-17(22)24-8-4-7-23-13(2)21/h3,5-6,10-11,20H,4,7-9H2,1-2H3.
What are the key properties of 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate?
3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate has a molecular weight of 381.88 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropyl 2-[4-(2-chloro-3-methylanilino)thiophen-3-yl]acetate is sourced from PubChem (CID 70573815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).