2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid

C23H27NO5S — CID 146634837

IUPAC2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid
SMILESCCCNc1c(/C=C/C(=O)c2ccc(SCC(=O)O)c(OC)c2)cccc1OCC
InChIInChI=1S/C23H27NO5S/c1-4-13-24-23-16(7-6-8-19(23)29-5-2)9-11-18(25)17-10-12-21(20(14-17)28-3)30-15-22(26)27/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,26,27)/b11-9+
InChIKeyNPWXFTIJDOEZNN-PKNBQFBNSA-N
MW429.54 g/mol
LogP4.99
Rot. Bonds12

About 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid

2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid (PubChem CID 146634837) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid
PubChem CID146634837
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid
SMILESCCCNc1c(/C=C/C(=O)c2ccc(SCC(=O)O)c(OC)c2)cccc1OCC
InChIInChI=1S/C23H27NO5S/c1-4-13-24-23-16(7-6-8-19(23)29-5-2)9-11-18(25)17-10-12-21(20(14-17)28-3)30-15-22(26)27/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,26,27)/b11-9+
InChIKeyNPWXFTIJDOEZNN-PKNBQFBNSA-N
XLogP4.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(3-ethoxy-2-hydroxyphenyl)prop-2-en-1-one
CID 71821354
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 18131676
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 8828117
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
(E)-1-[3-(3-hydroxyphenoxy)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 44587607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid (CID 146634837) is 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid is CCCNc1c(/C=C/C(=O)c2ccc(SCC(=O)O)c(OC)c2)cccc1OCC.
What is the InChIKey of 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid?
The InChIKey is NPWXFTIJDOEZNN-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-4-13-24-23-16(7-6-8-19(23)29-5-2)9-11-18(25)17-10-12-21(20(14-17)28-3)30-15-22(26)27/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,26,27)/b11-9+.
What are the key properties of 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid?
2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid has a molecular weight of 429.54 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[3-ethoxy-2-(propylamino)phenyl]prop-2-enoyl]-2-methoxyphenyl]sulfanylacetic acid is sourced from PubChem (CID 146634837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).