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

C21H27NO3S — CID 2850042

IUPACmethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C21H27NO3S/c1-25-19(23)17-15-4-2-3-5-16(15)26-18(17)22-20(24)21-9-12-6-13(10-21)8-14(7-12)11-21/h12-14H,2-11H2,1H3,(H,22,24)
InChIKeyZHEACADVKZWGIG-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.57
Rot. Bonds3

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

methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2850042) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2850042
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C21H27NO3S/c1-25-19(23)17-15-4-2-3-5-16(15)26-18(17)22-20(24)21-9-12-6-13(10-21)8-14(7-12)11-21/h12-14H,2-11H2,1H3,(H,22,24)
InChIKeyZHEACADVKZWGIG-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2846758
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-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2932594
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
Methyl 2-(benzoylamino)-5-benzyl-4-methyl-3-thiophenecarboxylate
CID 1050562
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2850042) is methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZHEACADVKZWGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-25-19(23)17-15-4-2-3-5-16(15)26-18(17)22-20(24)21-9-12-6-13(10-21)8-14(7-12)11-21/h12-14H,2-11H2,1H3,(H,22,24).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 4.57, 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)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2850042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).