[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C18H23NO3S — CID 3975987

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO3S/c1-11-2-3-23-16(11)17(21)22-10-15(20)19-18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14H,4-10H2,1H3,(H,19,20)
InChIKeyDCICGLVATWHDID-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.30
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 3975987) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID3975987
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO3S/c1-11-2-3-23-16(11)17(21)22-10-15(20)19-18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14H,4-10H2,1H3,(H,19,20)
InChIKeyDCICGLVATWHDID-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 3975987) is [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is DCICGLVATWHDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-11-2-3-23-16(11)17(21)22-10-15(20)19-18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-14H,4-10H2,1H3,(H,19,20).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3975987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).