benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C52H58F6N10O9S2 — CID 158468490

About benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 158468490) has the molecular formula C52H58F6N10O9S2 and a molecular weight of 1145.22 g/mol. Its IUPAC name is benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 158468490
• Molecular Formula: C52H58F6N10O9S2
• Molecular Weight: 1145.22 g/mol
• Exact Mass: 1144.37
• IUPAC Name: benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• SMILES: COC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC.O=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
• InChI: InChI=1S/C27H32F3N5O5S.C25H26F3N5O4S/c1-38-22(39-2)13-31-24(36)17-8-18(10-19(9-17)35-26(37)40-14-16-6-4-3-5-7-16)34-23-21-11-20(12-27(28,29)30)41-25(21)33-15-32-23;26-25(27,28)12-19-11-20-21(30-14-31-23(20)38-19)32-17-8-16(22(35)29-6-7-34)9-18(10-17)33-24(36)37-13-15-4-2-1-3-5-15/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34);1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32)/t17-,18+,19-;16-,17+,18-/m00/s1
• InChIKey: HGBCPBILLBGZBH-IUEZUQOSSA-N
• XLogP: 8.39
• TPSA: 246.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.22
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 158468490) is benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is COC(CNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OC.O=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.

What is the InChIKey of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is HGBCPBILLBGZBH-IUEZUQOSSA-N. The full InChI is InChI=1S/C27H32F3N5O5S.C25H26F3N5O4S/c1-38-22(39-2)13-31-24(36)17-8-18(10-19(9-17)35-26(37)40-14-16-6-4-3-5-7-16)34-23-21-11-20(12-27(28,29)30)41-25(21)33-15-32-23;26-25(27,28)12-19-11-20-21(30-14-31-23(20)38-19)32-17-8-16(22(35)29-6-7-34)9-18(10-17)33-24(36)37-13-15-4-2-1-3-5-15/h3-7,11,15,17-19,22H,8-10,12-14H2,1-2H3,(H,31,36)(H,35,37)(H,32,33,34);1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32)/t17-,18+,19-;16-,17+,18-/m00/s1.

What are the key properties of benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 1145.22 g/mol, XLogP of 8.39, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3S,5R)-3-(2,2-dimethoxyethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158468490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).