methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C47H48F6N8O8S2 — CID 158274270

About methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 158274270) has the molecular formula C47H48F6N8O8S2 and a molecular weight of 1031.07 g/mol. Its IUPAC name is methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 158274270
• Molecular Formula: C47H48F6N8O8S2
• Molecular Weight: 1031.07 g/mol
• Exact Mass: 1030.29
• IUPAC Name: methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1
• InChI: InChI=1S/C24H25F3N4O4S.C23H23F3N4O4S/c1-34-22(32)15-7-16(9-17(8-15)31-23(33)35-12-14-5-3-2-4-6-14)30-20-19-10-18(11-24(25,26)27)36-21(19)29-13-28-20;24-23(25,26)10-17-9-18-19(27-12-28-20(18)35-17)29-15-6-14(21(31)32)7-16(8-15)30-22(33)34-11-13-4-2-1-3-5-13/h2-6,10,13,15-17H,7-9,11-12H2,1H3,(H,31,33)(H,28,29,30);1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t15-,16+,17-;14-,15+,16-/m00/s1
• InChIKey: GJKJSWPESVEKQO-YACOLKRVSA-N
• XLogP: 9.60
• TPSA: 215.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.07
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 158274270) is methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is COC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1.

What is the InChIKey of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is GJKJSWPESVEKQO-YACOLKRVSA-N. The full InChI is InChI=1S/C24H25F3N4O4S.C23H23F3N4O4S/c1-34-22(32)15-7-16(9-17(8-15)31-23(33)35-12-14-5-3-2-4-6-14)30-20-19-10-18(11-24(25,26)27)36-21(19)29-13-28-20;24-23(25,26)10-17-9-18-19(27-12-28-20(18)35-17)29-15-6-14(21(31)32)7-16(8-15)30-22(33)34-11-13-4-2-1-3-5-13/h2-6,10,13,15-17H,7-9,11-12H2,1H3,(H,31,33)(H,28,29,30);1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t15-,16+,17-;14-,15+,16-/m00/s1.

What are the key properties of methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?

methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1031.07 g/mol, XLogP of 9.60, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate;(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158274270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).