methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate

C20H27NO3S — CID 2853642

IUPACmethyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C20H27NO3S/c1-4-15-11(2)25-17(16(15)18(22)24-3)21-19(23)20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,4-10H2,1-3H3,(H,21,23)
InChIKeyNRZDWDWUMMFBOW-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.56
Rot. Bonds4

About methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2853642) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2853642
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C20H27NO3S/c1-4-15-11(2)25-17(16(15)18(22)24-3)21-19(23)20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,4-10H2,1-3H3,(H,21,23)
InChIKeyNRZDWDWUMMFBOW-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-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 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 2853642) is methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is NRZDWDWUMMFBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-4-15-11(2)25-17(16(15)18(22)24-3)21-19(23)20-8-12-5-13(9-20)7-14(6-12)10-20/h12-14H,4-10H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(adamantane-1-carbonylamino)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2853642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).