methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30N2O3S — CID 4731472

IUPACmethyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccnc(C34CC5CC(CC(C5)C3)C4)c2)sc2c1CCCC2
InChIInChI=1S/C26H30N2O3S/c1-31-25(30)22-19-4-2-3-5-20(19)32-24(22)28-23(29)18-6-7-27-21(11-18)26-12-15-8-16(13-26)10-17(9-15)14-26/h6-7,11,15-17H,2-5,8-10,12-14H2,1H3,(H,28,29)
InChIKeyZLVXQNFYGCRYSL-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.53
Rot. Bonds4

About methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4731472) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4731472
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Namemethyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccnc(C34CC5CC(CC(C5)C3)C4)c2)sc2c1CCCC2
InChIInChI=1S/C26H30N2O3S/c1-31-25(30)22-19-4-2-3-5-20(19)32-24(22)28-23(29)18-6-7-27-21(11-18)26-12-15-8-16(13-26)10-17(9-15)14-26/h6-7,11,15-17H,2-5,8-10,12-14H2,1H3,(H,28,29)
InChIKeyZLVXQNFYGCRYSL-UHFFFAOYSA-N
XLogP5.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4731472) is methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccnc(C34CC5CC(CC(C5)C3)C4)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZLVXQNFYGCRYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-31-25(30)22-19-4-2-3-5-20(19)32-24(22)28-23(29)18-6-7-27-21(11-18)26-12-15-8-16(13-26)10-17(9-15)14-26/h6-7,11,15-17H,2-5,8-10,12-14H2,1H3,(H,28,29).
What are the key properties of methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-adamantyl)pyridine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4731472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).