methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C45H50FN7O9S3 — CID 88928694

About methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 88928694) has the molecular formula C45H50FN7O9S3 and a molecular weight of 948.13 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 88928694
• Molecular Formula: C45H50FN7O9S3
• Molecular Weight: 948.13 g/mol
• Exact Mass: 947.28
• IUPAC Name: methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2sc2ccc(F)cc23)CN1C(=O)[C@@H](Nc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H50FN7O9S3/c1-9-25-20-45(25,42(57)52-65(58,59)29-15-16-29)51-38(54)31-19-28(21-53(31)40(55)36(44(5,6)7)49-43-47-23(4)34(64-43)41(56)60-8)62-39-35-33(30-18-26(46)12-17-32(30)63-35)48-37(50-39)24-10-13-27(14-11-24)61-22(2)3/h9-14,17-18,22,25,28-29,31,36H,1,15-16,19-21H2,2-8H3,(H,47,49)(H,51,54)(H,52,57)/t25-,28-,31+,36-,45-/m1/s1
• InChIKey: PZKADAXFUGNIFW-LZGASYIKSA-N
• XLogP: 6.53
• TPSA: 208.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.13
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 88928694) is methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2sc2ccc(F)cc23)CN1C(=O)[C@@H](Nc1nc(C)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is PZKADAXFUGNIFW-LZGASYIKSA-N. The full InChI is InChI=1S/C45H50FN7O9S3/c1-9-25-20-45(25,42(57)52-65(58,59)29-15-16-29)51-38(54)31-19-28(21-53(31)40(55)36(44(5,6)7)49-43-47-23(4)34(64-43)41(56)60-8)62-39-35-33(30-18-26(46)12-17-32(30)63-35)48-37(50-39)24-10-13-27(14-11-24)61-22(2)3/h9-14,17-18,22,25,28-29,31,36H,1,15-16,19-21H2,2-8H3,(H,47,49)(H,51,54)(H,52,57)/t25-,28-,31+,36-,45-/m1/s1.

What are the key properties of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 948.13 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88928694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).