[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium

C24H27INO3S+ — CID 73334062

IUPAC[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium
SMILESCC(C)(C)OC(=O)NCCc1ccc([I+]c2cccs2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H26INO3S/c1-24(2,3)29-23(27)26-14-13-18-11-12-20(25-22-10-7-15-30-22)21(16-18)28-17-19-8-5-4-6-9-19/h4-12,15-16H,13-14,17H2,1-3H3/p+1
InChIKeyBQEBBABQLPQPOK-UHFFFAOYSA-O
MW536.46 g/mol
LogP2.52
Rot. Bonds8

About [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium (PubChem CID 73334062) has the molecular formula C24H27INO3S+ and a molecular weight of 536.46 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium
PubChem CID73334062
Molecular FormulaC24H27INO3S+
Molecular Weight536.46 g/mol
Exact Mass536.08
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium
SMILESCC(C)(C)OC(=O)NCCc1ccc([I+]c2cccs2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H26INO3S/c1-24(2,3)29-23(27)26-14-13-18-11-12-20(25-22-10-7-15-30-22)21(16-18)28-17-19-8-5-4-6-9-19/h4-12,15-16H,13-14,17H2,1-3H3/p+1
InChIKeyBQEBBABQLPQPOK-UHFFFAOYSA-O
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
[4-[2-(methoxycarbonylamino)ethyl]-2-phenylmethoxyphenyl] N-methylcarbamate;hydrochloride
CID 173105062
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[4-(2-methylsulfinyl-3-phenylmethoxyphenoxy)butyl]carbamate
CID 68839645
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium (CID 73334062) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium is CC(C)(C)OC(=O)NCCc1ccc([I+]c2cccs2)c(OCc2ccccc2)c1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium?
The InChIKey is BQEBBABQLPQPOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26INO3S/c1-24(2,3)29-23(27)26-14-13-18-11-12-20(25-22-10-7-15-30-22)21(16-18)28-17-19-8-5-4-6-9-19/h4-12,15-16H,13-14,17H2,1-3H3/p+1.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium?
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium has a molecular weight of 536.46 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium is sourced from PubChem (CID 73334062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).