ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate

C18H23NO3S — CID 68791467

IUPACethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2
InChIInChI=1S/C18H23NO3S/c1-3-22-16(20)14-10(2)9-23-15(14)19-17(21)18-7-11-4-12(8-18)6-13(18)5-11/h9,11-13H,3-8H2,1-2H3,(H,19,21)/t11-,12?,13?,18?/m1/s1
InChIKeyDIHQYMQMQUQQNF-AZTHMUBRSA-N
MW333.45 g/mol
LogP4.00
Rot. Bonds4

About ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 68791467) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID68791467
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Nameethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2
InChIInChI=1S/C18H23NO3S/c1-3-22-16(20)14-10(2)9-23-15(14)19-17(21)18-7-11-4-12(8-18)6-13(18)5-11/h9,11-13H,3-8H2,1-2H3,(H,19,21)/t11-,12?,13?,18?/m1/s1
InChIKeyDIHQYMQMQUQQNF-AZTHMUBRSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate (CID 68791467) is ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2.
What is the InChIKey of ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is DIHQYMQMQUQQNF-AZTHMUBRSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-22-16(20)14-10(2)9-23-15(14)19-17(21)18-7-11-4-12(8-18)6-13(18)5-11/h9,11-13H,3-8H2,1-2H3,(H,19,21)/t11-,12?,13?,18?/m1/s1.
What are the key properties of ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 68791467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).