2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C45H52F2N2O10S2 — CID 130239719

About 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239719) has the molecular formula C45H52F2N2O10S2 and a molecular weight of 883.04 g/mol. Its IUPAC name is 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130239719
• Molecular Formula: C45H52F2N2O10S2
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.30
• IUPAC Name: 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC[C@H](Cc2ccc(OCc3ccccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)CC(F)F)cc1
• InChI: InChI=1S/C45H52F2N2O10S2/c1-44(2)20-17-38-35(24-44)40(42(50)51)41(60-38)34-8-6-5-7-29(34)26-56-32-11-9-28(10-12-32)23-30(48-43(52)59-37-27-58-45(3)36(37)19-22-57-45)18-21-49(25-39(46)47)61(53,54)33-15-13-31(55-4)14-16-33/h5-16,30,36-37,39H,17-27H2,1-4H3,(H,48,52)(H,50,51)/t30-,36+,37+,45-/m1/s1
• InChIKey: DGSYKHKLHGDUFQ-HXOFSSBHSA-N
• XLogP: 8.35
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239719) is 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COc1ccc(S(=O)(=O)N(CC[C@H](Cc2ccc(OCc3ccccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)CC(F)F)cc1.

What is the InChIKey of 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is DGSYKHKLHGDUFQ-HXOFSSBHSA-N. The full InChI is InChI=1S/C45H52F2N2O10S2/c1-44(2)20-17-38-35(24-44)40(42(50)51)41(60-38)34-8-6-5-7-29(34)26-56-32-11-9-28(10-12-32)23-30(48-43(52)59-37-27-58-45(3)36(37)19-22-57-45)18-21-49(25-39(46)47)61(53,54)33-15-13-31(55-4)14-16-33/h5-16,30,36-37,39H,17-27H2,1-4H3,(H,48,52)(H,50,51)/t30-,36+,37+,45-/m1/s1.

What are the key properties of 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 883.04 g/mol, XLogP of 8.35, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2S)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-4-[2,2-difluoroethyl-(4-methoxyphenyl)sulfonylamino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).