methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

C19H25NO3S — CID 4559116

IUPACmethyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1C
InChIInChI=1S/C19H25NO3S/c1-10-11(2)24-16(15(10)17(21)23-3)20-18(22)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-9H2,1-3H3,(H,20,22)
InChIKeyZBMSWLUICWPTQG-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.31
Rot. Bonds3

About methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4559116) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID4559116
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1C
InChIInChI=1S/C19H25NO3S/c1-10-11(2)24-16(15(10)17(21)23-3)20-18(22)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-9H2,1-3H3,(H,20,22)
InChIKeyZBMSWLUICWPTQG-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 4559116) is methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1C.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZBMSWLUICWPTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-10-11(2)24-16(15(10)17(21)23-3)20-18(22)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-9H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
methyl 2-(adamantane-1-carbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 4.31, 3 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)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).