ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate

C32H33NO5S — CID 2103452

IUPACethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C32H33NO5S/c1-2-37-29(35)28-25(14-26(39-28)23-9-5-3-6-10-23)33-27(34)19-38-30(36)32-17-21-13-22(18-32)16-31(15-21,20-32)24-11-7-4-8-12-24/h3-12,14,21-22H,2,13,15-20H2,1H3,(H,33,34)/t21-,22+,31?,32?
InChIKeyXYHTYSPYMHSUNK-ZSPJMFCVSA-N
MW543.69 g/mol
LogP6.61
Rot. Bonds8

About ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate

ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 2103452) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID2103452
Molecular FormulaC32H33NO5S
Molecular Weight543.69 g/mol
Exact Mass543.21
IUPAC Nameethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C32H33NO5S/c1-2-37-29(35)28-25(14-26(39-28)23-9-5-3-6-10-23)33-27(34)19-38-30(36)32-17-21-13-22(18-32)16-31(15-21,20-32)24-11-7-4-8-12-24/h3-12,14,21-22H,2,13,15-20H2,1H3,(H,33,34)/t21-,22+,31?,32?
InChIKeyXYHTYSPYMHSUNK-ZSPJMFCVSA-N
XLogP6.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2451896
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 5-phenyl-3-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 18267403
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
ethyl 3-[[2-[cyclopropyl(2-hydroxyethyl)amino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 60509873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 2103452) is ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is XYHTYSPYMHSUNK-ZSPJMFCVSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-2-37-29(35)28-25(14-26(39-28)23-9-5-3-6-10-23)33-27(34)19-38-30(36)32-17-21-13-22(18-32)16-31(15-21,20-32)24-11-7-4-8-12-24/h3-12,14,21-22H,2,13,15-20H2,1H3,(H,33,34)/t21-,22+,31?,32?.
What are the key properties of ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate?
ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3-[[2-[(5S,7R)-3-phenyladamantane-1-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2103452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).