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

C23H23F3N4O4S — CID 146636145

IUPAC(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C23H23F3N4O4S/c24-23(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/h1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t14-,15+,16-/m0/s1
InChIKeyARSKAIUQYORPOB-XHSDSOJGSA-N
MW508.52 g/mol
LogP4.76
Rot. Bonds7

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

(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 146636145) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is (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(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID146636145
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name(1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C23H23F3N4O4S/c24-23(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/h1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t14-,15+,16-/m0/s1
InChIKeyARSKAIUQYORPOB-XHSDSOJGSA-N
XLogP4.76
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (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 (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 146636145) is (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 (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 (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is 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 (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 ARSKAIUQYORPOB-XHSDSOJGSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c24-23(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/h1-5,9,12,14-16H,6-8,10-11H2,(H,30,33)(H,31,32)(H,27,28,29)/t14-,15+,16-/m0/s1.
What are the key properties of (1S,3S,5R)-3-(phenylmethoxycarbonylamino)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
(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 508.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 146636145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).