tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate

C23H28N4O5S — CID 156577875

IUPACtert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)NCCCO)cc2c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)32-22(31)26-16-12-17(27(4)13-16)20(29)25-15-6-7-18-14(10-15)11-19(33-18)21(30)24-8-5-9-28/h6-7,10-13,28H,5,8-9H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)
InChIKeyWBWFSJFTERKTFH-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate

tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate (PubChem CID 156577875) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
PubChem CID156577875
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Nametert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)NCCCO)cc2c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)32-22(31)26-16-12-17(27(4)13-16)20(29)25-15-6-7-18-14(10-15)11-19(33-18)21(30)24-8-5-9-28/h6-7,10-13,28H,5,8-9H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)
InChIKeyWBWFSJFTERKTFH-UHFFFAOYSA-N
XLogP3.95
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate with MolForge

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Related Compounds

5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
methyl 3-[[5-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-benzothiophene-2-carbonyl]amino]propanoate
CID 142617303
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
tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate
CID 161003054
tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 58945343
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
4-amino-N-[2-(diethylcarbamoyl)-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
CID 129237209
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate (CID 156577875) is tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc2sc(C(=O)NCCCO)cc2c1.
What is the InChIKey of tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The InChIKey is WBWFSJFTERKTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-23(2,3)32-22(31)26-16-12-17(27(4)13-16)20(29)25-15-6-7-18-14(10-15)11-19(33-18)21(30)24-8-5-9-28/h6-7,10-13,28H,5,8-9H2,1-4H3,(H,24,30)(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate has a molecular weight of 472.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(3-hydroxypropylcarbamoyl)-1-benzothiophen-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate is sourced from PubChem (CID 156577875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).