benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate

C25H28N2O4S — CID 143504673

IUPACbenzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1.c1ccccc1
InChIInChI=1S/C19H22N2O4S.C6H6/c1-25-16(22)12-20-18(24)19(9-5-2-6-10-19)21-17(23)15-11-13-7-3-4-8-14(13)26-15;1-2-4-6-5-3-1/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,20,24)(H,21,23);1-6H
InChIKeyBSBAPJOKAJYZDL-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.31
Rot. Bonds5

About benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate

benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate (PubChem CID 143504673) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Namebenzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
PubChem CID143504673
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Namebenzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1.c1ccccc1
InChIInChI=1S/C19H22N2O4S.C6H6/c1-25-16(22)12-20-18(24)19(9-5-2-6-10-19)21-17(23)15-11-13-7-3-4-8-14(13)26-15;1-2-4-6-5-3-1/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,20,24)(H,21,23);1-6H
InChIKeyBSBAPJOKAJYZDL-UHFFFAOYSA-N
XLogP4.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The IUPAC name of benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate (CID 143504673) is benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The canonical SMILES for benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1.c1ccccc1.
What is the InChIKey of benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The InChIKey is BSBAPJOKAJYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C6H6/c1-25-16(22)12-20-18(24)19(9-5-2-6-10-19)21-17(23)15-11-13-7-3-4-8-14(13)26-15;1-2-4-6-5-3-1/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,20,24)(H,21,23);1-6H.
What are the key properties of benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate has a molecular weight of 452.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 143504673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).