2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid

C21H18N2O3S2 — CID 89264173

IUPAC2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid
SMILESCSC(=S)N(CC(=O)O)C(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C21H18N2O3S2/c1-28-21(27)23(14-20(25)26)19(24)10-8-15-7-9-18-16(13-15)11-12-22(18)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,26)/b10-8+
InChIKeyQMPXVTDBWODQET-CSKARUKUSA-N
MW410.52 g/mol
LogP4.20
Rot. Bonds5

About 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid

2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 89264173) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid
PubChem CID89264173
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid
SMILESCSC(=S)N(CC(=O)O)C(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C21H18N2O3S2/c1-28-21(27)23(14-20(25)26)19(24)10-8-15-7-9-18-16(13-15)11-12-22(18)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,26)/b10-8+
InChIKeyQMPXVTDBWODQET-CSKARUKUSA-N
XLogP4.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid (CID 89264173) is 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid is CSC(=S)N(CC(=O)O)C(=O)/C=C/c1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is QMPXVTDBWODQET-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-28-21(27)23(14-20(25)26)19(24)10-8-15-7-9-18-16(13-15)11-12-22(18)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,25,26)/b10-8+.
What are the key properties of 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid?
2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 410.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanylcarbothioyl-[(E)-3-(1-phenylindol-5-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 89264173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).