ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C35H36N2O4S2 — CID 18911057

IUPACethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)Cc3ccccc3)c2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C35H36N2O4S2/c1-2-41-35(40)31-28-20-11-3-4-12-21-29(28)43-34(31)37-33(39)32(25-16-9-6-10-17-25)42-27-19-13-18-26(23-27)36-30(38)22-24-14-7-5-8-15-24/h5-10,13-19,23,32H,2-4,11-12,20-22H2,1H3,(H,36,38)(H,37,39)
InChIKeyRSLKSGAHKVVQMK-UHFFFAOYSA-N
MW612.82 g/mol
LogP8.24
Rot. Bonds10

About ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18911057) has the molecular formula C35H36N2O4S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID18911057
Molecular FormulaC35H36N2O4S2
Molecular Weight612.82 g/mol
Exact Mass612.21
IUPAC Nameethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)Cc3ccccc3)c2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C35H36N2O4S2/c1-2-41-35(40)31-28-20-11-3-4-12-21-29(28)43-34(31)37-33(39)32(25-16-9-6-10-17-25)42-27-19-13-18-26(23-27)36-30(38)22-24-14-7-5-8-15-24/h5-10,13-19,23,32H,2-4,11-12,20-22H2,1H3,(H,36,38)(H,37,39)
InChIKeyRSLKSGAHKVVQMK-UHFFFAOYSA-N
XLogP8.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909737
ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910935
2-[[3-[2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897665
ethyl 2-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18908955
ethyl 2-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18894629
ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911199
ethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909603
ethyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909372
ethyl 2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910671
methyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909746
ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909095
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18908714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18911057) is ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)Cc3ccccc3)c2)c2ccccc2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is RSLKSGAHKVVQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4S2/c1-2-41-35(40)31-28-20-11-3-4-12-21-29(28)43-34(31)37-33(39)32(25-16-9-6-10-17-25)42-27-19-13-18-26(23-27)36-30(38)22-24-14-7-5-8-15-24/h5-10,13-19,23,32H,2-4,11-12,20-22H2,1H3,(H,36,38)(H,37,39).
What are the key properties of ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 612.82 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18911057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).