2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid

C24H22INO5S — CID 69316273

IUPAC2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)c2cc(CC(=O)O)c(-c3ccccc3)s2)ccc1I
InChIInChI=1S/C24H22INO5S/c1-24(2,3)31-23(30)26-18-11-15(9-10-17(18)25)21(29)19-12-16(13-20(27)28)22(32-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyHSYVHCIUGWSVAR-UHFFFAOYSA-N
MW563.41 g/mol
LogP6.22
Rot. Bonds6

About 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid

2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid (PubChem CID 69316273) has the molecular formula C24H22INO5S and a molecular weight of 563.41 g/mol. Its IUPAC name is 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid
PubChem CID69316273
Molecular FormulaC24H22INO5S
Molecular Weight563.41 g/mol
Exact Mass563.03
IUPAC Name2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)c2cc(CC(=O)O)c(-c3ccccc3)s2)ccc1I
InChIInChI=1S/C24H22INO5S/c1-24(2,3)31-23(30)26-18-11-15(9-10-17(18)25)21(29)19-12-16(13-20(27)28)22(32-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyHSYVHCIUGWSVAR-UHFFFAOYSA-N
XLogP6.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.41
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-(4-ethyl-5-phenylthiophen-3-yl)carbamate
CID 114749441
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid
CID 172801089
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
CID 131731722
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid (CID 69316273) is 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)c2cc(CC(=O)O)c(-c3ccccc3)s2)ccc1I.
What is the InChIKey of 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid?
The InChIKey is HSYVHCIUGWSVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22INO5S/c1-24(2,3)31-23(30)26-18-11-15(9-10-17(18)25)21(29)19-12-16(13-20(27)28)22(32-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid?
2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid has a molecular weight of 563.41 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid is sourced from PubChem (CID 69316273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).