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

C31H35N3O3S — CID 5217691

IUPACethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C31H35N3O3S/c1-2-37-30(36)26-23-10-6-7-11-25(23)38-29(26)32-28(35)24-18-34(22-8-4-3-5-9-22)33-27(24)31-15-19-12-20(16-31)14-21(13-19)17-31/h3-5,8-9,18-21H,2,6-7,10-17H2,1H3,(H,32,35)
InChIKeyXBXIDKXRXVCYQB-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.71
Rot. Bonds6

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

ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5217691) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5217691
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Nameethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C31H35N3O3S/c1-2-37-30(36)26-23-10-6-7-11-25(23)38-29(26)32-28(35)24-18-34(22-8-4-3-5-9-22)33-27(24)31-15-19-12-20(16-31)14-21(13-19)17-31/h3-5,8-9,18-21H,2,6-7,10-17H2,1H3,(H,32,35)
InChIKeyXBXIDKXRXVCYQB-UHFFFAOYSA-N
XLogP6.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-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 (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
ethyl 2-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474224
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4238914
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4073222
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5217691) is ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XBXIDKXRXVCYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-2-37-30(36)26-23-10-6-7-11-25(23)38-29(26)32-28(35)24-18-34(22-8-4-3-5-9-22)33-27(24)31-15-19-12-20(16-31)14-21(13-19)17-31/h3-5,8-9,18-21H,2,6-7,10-17H2,1H3,(H,32,35).
What are the key properties of ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 529.71 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5217691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).