methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate

C16H24N2O2S — CID 67385624

IUPACmethyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)OC)cc1N
InChIInChI=1S/C16H24N2O2S/c1-4-18(5-2)10-11-21-15-8-6-13(12-14(15)17)7-9-16(19)20-3/h6-9,12H,4-5,10-11,17H2,1-3H3/b9-7+
InChIKeyKUGUMDBMCMOGQV-VQHVLOKHSA-N
MW308.45 g/mol
LogP2.89
Rot. Bonds8

About methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate

methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate (PubChem CID 67385624) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
PubChem CID67385624
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Namemethyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)OC)cc1N
InChIInChI=1S/C16H24N2O2S/c1-4-18(5-2)10-11-21-15-8-6-13(12-14(15)17)7-9-16(19)20-3/h6-9,12H,4-5,10-11,17H2,1-3H3/b9-7+
InChIKeyKUGUMDBMCMOGQV-VQHVLOKHSA-N
XLogP2.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
CID 90951227
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 72544182
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
CID 72544404
(Z)-3-(3-amino-4-methoxyphenyl)-N-[3-(diethylamino)propyl]prop-2-enamide
CID 82152836
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
CID 58425805
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
CID 58454499
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate
CID 72544854

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate (CID 67385624) is methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate is CCN(CC)CCSc1ccc(/C=C/C(=O)OC)cc1N.
What is the InChIKey of methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate?
The InChIKey is KUGUMDBMCMOGQV-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-18(5-2)10-11-21-15-8-6-13(12-14(15)17)7-9-16(19)20-3/h6-9,12H,4-5,10-11,17H2,1-3H3/b9-7+.
What are the key properties of methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate has a molecular weight of 308.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).