methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate

C22H22N2O5S — CID 142617336

IUPACmethyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)ccc2s1
InChIInChI=1S/C22H22N2O5S/c1-22(2,3)29-21(27)24-15-7-5-6-13(10-15)19(25)23-16-8-9-17-14(11-16)12-18(30-17)20(26)28-4/h5-12H,1-4H3,(H,23,25)(H,24,27)
InChIKeyCBZOTBHBRMQVOX-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.29
Rot. Bonds4

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

methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 142617336) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID142617336
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)ccc2s1
InChIInChI=1S/C22H22N2O5S/c1-22(2,3)29-21(27)24-15-7-5-6-13(10-15)19(25)23-16-8-9-17-14(11-16)12-18(30-17)20(26)28-4/h5-12H,1-4H3,(H,23,25)(H,24,27)
InChIKeyCBZOTBHBRMQVOX-UHFFFAOYSA-N
XLogP5.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
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
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 142617336) is methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)ccc2s1.
What is the InChIKey of methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CBZOTBHBRMQVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-22(2,3)29-21(27)24-15-7-5-6-13(10-15)19(25)23-16-8-9-17-14(11-16)12-18(30-17)20(26)28-4/h5-12H,1-4H3,(H,23,25)(H,24,27).
What are the key properties of methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142617336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).