methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate

C12H18ClNO2S — CID 71857442

IUPACmethyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NCc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C12H18ClNO2S/c1-12(2,3)10(11(15)16-4)14-7-8-5-6-9(13)17-8/h5-6,10,14H,7H2,1-4H3
InChIKeyZRCZXPHTAYGXBN-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate

methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate (PubChem CID 71857442) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate
PubChem CID71857442
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Namemethyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)C(NCc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C12H18ClNO2S/c1-12(2,3)10(11(15)16-4)14-7-8-5-6-9(13)17-8/h5-6,10,14H,7H2,1-4H3
InChIKeyZRCZXPHTAYGXBN-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate 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 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate (CID 71857442) is methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate is COC(=O)C(NCc1ccc(Cl)s1)C(C)(C)C.
What is the InChIKey of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate?
The InChIKey is ZRCZXPHTAYGXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-12(2,3)10(11(15)16-4)14-7-8-5-6-9(13)17-8/h5-6,10,14H,7H2,1-4H3.
What are the key properties of methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate?
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate has a molecular weight of 275.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 71857442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).