tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate

C24H33NO4S — CID 167577131

IUPACtert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H33NO4S/c1-24(2,3)29-21(27)11-15-6-9-19-17(10-15)22(23(28)25-13-14-4-5-14)20(30-19)12-18(26)16-7-8-16/h14-16H,4-13H2,1-3H3,(H,25,28)/t15-/m1/s1
InChIKeyXQKKKQLYBSUOQG-OAHLLOKOSA-N
MW431.60 g/mol
LogP4.25
Rot. Bonds8

About tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate

tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate (PubChem CID 167577131) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate
PubChem CID167577131
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H33NO4S/c1-24(2,3)29-21(27)11-15-6-9-19-17(10-15)22(23(28)25-13-14-4-5-14)20(30-19)12-18(26)16-7-8-16/h14-16H,4-13H2,1-3H3,(H,25,28)/t15-/m1/s1
InChIKeyXQKKKQLYBSUOQG-OAHLLOKOSA-N
XLogP4.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate?
The IUPAC name of tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate (CID 167577131) is tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate?
The InChIKey is XQKKKQLYBSUOQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-24(2,3)29-21(27)11-15-6-9-19-17(10-15)22(23(28)25-13-14-4-5-14)20(30-19)12-18(26)16-7-8-16/h14-16H,4-13H2,1-3H3,(H,25,28)/t15-/m1/s1.
What are the key properties of tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate?
tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate has a molecular weight of 431.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate is sourced from PubChem (CID 167577131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).