ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H29NO3S — CID 2846758

IUPACethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25)
InChIKeyKFAHCXHRNCAASD-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.96
Rot. Bonds4

About ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2846758) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2846758
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Nameethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25)
InChIKeyKFAHCXHRNCAASD-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Methyl 2-(3-morpholinopropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1186776
2-(adamantane-1-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68910242
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(acetylamino)-6-methyl-, ethyl ester
CID 2788861
Ethyl 2-(naphthalene-1-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1034762
Ethyl 2-(3-phenylpropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1098594
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
Ethyl 2-[(ethoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1825628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2846758) is ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KFAHCXHRNCAASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-2-26-20(24)18-16-5-3-4-6-17(16)27-19(18)23-21(25)22-10-13-7-14(11-22)9-15(8-13)12-22/h13-15H,2-12H2,1H3,(H,23,25).
What are the key properties of ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2846758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).