ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate

C30H36N2O3S — CID 140500747

IUPACethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)Nc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C30H36N2O3S/c1-3-5-6-7-11-21-32(30(34)31-25-13-9-8-10-14-25)26-15-12-16-28(23-26)36-27-19-17-24(18-20-27)22-29(33)35-4-2/h8-10,12-20,23H,3-7,11,21-22H2,1-2H3,(H,31,34)
InChIKeyVDFCQNNXNJPTBC-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.95
Rot. Bonds13

About ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500747) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID140500747
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Nameethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)Nc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1
InChIInChI=1S/C30H36N2O3S/c1-3-5-6-7-11-21-32(30(34)31-25-13-9-8-10-14-25)26-15-12-16-28(23-26)36-27-19-17-24(18-20-27)22-29(33)35-4-2/h8-10,12-20,23H,3-7,11,21-22H2,1-2H3,(H,31,34)
InChIKeyVDFCQNNXNJPTBC-UHFFFAOYSA-N
XLogP7.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 154161883
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
ethyl 2-[4-[4-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500717
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500758
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate (CID 140500747) is ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is CCCCCCCN(C(=O)Nc1ccccc1)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1.
What is the InChIKey of ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is VDFCQNNXNJPTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-3-5-6-7-11-21-32(30(34)31-25-13-9-8-10-14-25)26-15-12-16-28(23-26)36-27-19-17-24(18-20-27)22-29(33)35-4-2/h8-10,12-20,23H,3-7,11,21-22H2,1-2H3,(H,31,34).
What are the key properties of ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 504.70 g/mol, XLogP of 7.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).