5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C35H38ClN3O6S3 — CID 89491510

About 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 89491510) has the molecular formula C35H38ClN3O6S3 and a molecular weight of 728.36 g/mol. Its IUPAC name is 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 89491510
• Molecular Formula: C35H38ClN3O6S3
• Molecular Weight: 728.36 g/mol
• Exact Mass: 727.16
• IUPAC Name: 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OCCCC#Cc1cc(-c2cccc(Cl)c2)sc1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
• InChI: InChI=1S/C35H38ClN3O6S3/c1-35(2,3)45-33(43)38-25(18-30(37)40)32(42)44-13-6-4-5-8-23-17-27(22-9-7-10-24(36)16-22)47-28(23)19-29-31(41)39(34(46)48-29)26-15-20-11-12-21(26)14-20/h7,9-10,16-17,19-21,25-26H,4,6,11-15,18H2,1-3H3,(H2,37,40)(H,38,43)/b29-19-/t20?,21?,25-,26?/m0/s1
• InChIKey: YZUUPENUFWIFJV-CAPOOVJMSA-N
• XLogP: 6.90
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.36
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 89491510) is 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OCCCC#Cc1cc(-c2cccc(Cl)c2)sc1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.

What is the InChIKey of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is YZUUPENUFWIFJV-CAPOOVJMSA-N. The full InChI is InChI=1S/C35H38ClN3O6S3/c1-35(2,3)45-33(43)38-25(18-30(37)40)32(42)44-13-6-4-5-8-23-17-27(22-9-7-10-24(36)16-22)47-28(23)19-29-31(41)39(34(46)48-29)26-15-20-11-12-21(26)14-20/h7,9-10,16-17,19-21,25-26H,4,6,11-15,18H2,1-3H3,(H2,37,40)(H,38,43)/b29-19-/t20?,21?,25-,26?/m0/s1.

What are the key properties of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 728.36 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-chlorophenyl)thiophen-3-yl]pent-4-ynyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 89491510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).