2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide

C24H23N3O2S — CID 18912525

IUPAC2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C24H23N3O2S/c1-2-21(24(29)27-22-13-6-7-16-25-22)30-20-12-8-11-19(17-20)26-23(28)15-14-18-9-4-3-5-10-18/h3-17,21H,2H2,1H3,(H,26,28)(H,25,27,29)/b15-14+
InChIKeyIHNRRXDPDBHRCA-CCEZHUSRSA-N
MW417.53 g/mol
LogP5.24
Rot. Bonds8

About 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide

2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide (PubChem CID 18912525) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
PubChem CID18912525
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccn1
InChIInChI=1S/C24H23N3O2S/c1-2-21(24(29)27-22-13-6-7-16-25-22)30-20-12-8-11-19(17-20)26-23(28)15-14-18-9-4-3-5-10-18/h3-17,21H,2H2,1H3,(H,26,28)(H,25,27,29)/b15-14+
InChIKeyIHNRRXDPDBHRCA-CCEZHUSRSA-N
XLogP5.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18898809
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709
N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901944
N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913173
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901971
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321505
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319849
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320569
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909173
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide?
The IUPAC name of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide (CID 18912525) is 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide?
The canonical SMILES for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide is CCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1ccccn1.
What is the InChIKey of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide?
The InChIKey is IHNRRXDPDBHRCA-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-2-21(24(29)27-22-13-6-7-16-25-22)30-20-12-8-11-19(17-20)26-23(28)15-14-18-9-4-3-5-10-18/h3-17,21H,2H2,1H3,(H,26,28)(H,25,27,29)/b15-14+.
What are the key properties of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide?
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide has a molecular weight of 417.53 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 18912525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).