5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid

C20H21N3O5S — CID 142617368

IUPAC5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C20H21N3O5S/c1-20(2,3)28-19(27)22-13-9-14(23(4)10-13)17(24)21-12-5-6-15-11(7-12)8-16(29-15)18(25)26/h5-10H,1-4H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyQYJASENOJAYGQA-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.54
Rot. Bonds4

About 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid

5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 142617368) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
PubChem CID142617368
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C20H21N3O5S/c1-20(2,3)28-19(27)22-13-9-14(23(4)10-13)17(24)21-12-5-6-15-11(7-12)8-16(29-15)18(25)26/h5-10H,1-4H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyQYJASENOJAYGQA-UHFFFAOYSA-N
XLogP4.54
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 156577875
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
CID 158727360
4-amino-N-[2-(diethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
CID 129237209
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818

Frequently Asked Questions

What is the IUPAC name of 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid (CID 142617368) is 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is QYJASENOJAYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-20(2,3)28-19(27)22-13-9-14(23(4)10-13)17(24)21-12-5-6-15-11(7-12)8-16(29-15)18(25)26/h5-10H,1-4H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid?
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 142617368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).