5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid

C21H20N2O5S — CID 142617172

IUPAC5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)c1
InChIInChI=1S/C21H20N2O5S/c1-21(2,3)28-20(27)23-14-6-4-5-12(9-14)18(24)22-15-7-8-16-13(10-15)11-17(29-16)19(25)26/h4-11H,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyJICJBNWAGRDGCL-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.20
Rot. Bonds4

About 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid

5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 142617172) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
PubChem CID142617172
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)c1
InChIInChI=1S/C21H20N2O5S/c1-21(2,3)28-20(27)23-14-6-4-5-12(9-14)18(24)22-15-7-8-16-13(10-15)11-17(29-16)19(25)26/h4-11H,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyJICJBNWAGRDGCL-UHFFFAOYSA-N
XLogP5.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
CID 166780032
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid (CID 142617172) is 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)c1.
What is the InChIKey of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is JICJBNWAGRDGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-21(2,3)28-20(27)23-14-6-4-5-12(9-14)18(24)22-15-7-8-16-13(10-15)11-17(29-16)19(25)26/h4-11H,1-3H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid?
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 142617172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).