methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate

C19H23ClO2S2 — CID 2739079

IUPACmethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H23ClO2S2/c1-11-8-15(12(2)7-14(11)20)23-10-13-9-16(19(3,4)5)24-17(13)18(21)22-6/h7-9H,10H2,1-6H3
InChIKeyJWNSKCSRMXLYEG-UHFFFAOYSA-N
MW382.98 g/mol
LogP6.39
Rot. Bonds4

About methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2739079) has the molecular formula C19H23ClO2S2 and a molecular weight of 382.98 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2739079
Molecular FormulaC19H23ClO2S2
Molecular Weight382.98 g/mol
Exact Mass382.08
IUPAC Namemethyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CSc1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H23ClO2S2/c1-11-8-15(12(2)7-14(11)20)23-10-13-9-16(19(3,4)5)24-17(13)18(21)22-6/h7-9H,10H2,1-6H3
InChIKeyJWNSKCSRMXLYEG-UHFFFAOYSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.98
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate (CID 2739079) is methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CSc1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is JWNSKCSRMXLYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO2S2/c1-11-8-15(12(2)7-14(11)20)23-10-13-9-16(19(3,4)5)24-17(13)18(21)22-6/h7-9H,10H2,1-6H3.
What are the key properties of methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 382.98 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2739079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).