[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C23H31NO3S — CID 7351988

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3S/c25-21(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-27-22(26)20-9-18-4-2-1-3-5-19(18)28-20/h9,15-17H,1-8,10-14H2,(H,24,25)
InChIKeyZNDNJCPEVNNLST-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.51
Rot. Bonds5

About [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7351988) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7351988
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCCC2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3S/c25-21(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-27-22(26)20-9-18-4-2-1-3-5-19(18)28-20/h9,15-17H,1-8,10-14H2,(H,24,25)
InChIKeyZNDNJCPEVNNLST-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615881
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623857
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291762
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615898

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7351988) is [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCCC2)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is ZNDNJCPEVNNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c25-21(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-27-22(26)20-9-18-4-2-1-3-5-19(18)28-20/h9,15-17H,1-8,10-14H2,(H,24,25).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 401.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7351988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).