(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C24H23N3O5S2 — CID 2370855

IUPAC(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C24H23N3O5S2/c28-22-6-2-3-19-20(22)4-1-5-21(19)25-24(33)26-23(29)12-9-17-7-10-18(11-8-17)34(30,31)27-13-15-32-16-14-27/h1-12,28H,13-16H2,(H2,25,26,29,33)/b12-9+
InChIKeyJGGAXXWRTKFMKF-FMIVXFBMSA-N
MW497.60 g/mol
LogP3.09
Rot. Bonds5

About (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2370855) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2370855
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C24H23N3O5S2/c28-22-6-2-3-19-20(22)4-1-5-21(19)25-24(33)26-23(29)12-9-17-7-10-18(11-8-17)34(30,31)27-13-15-32-16-14-27/h1-12,28H,13-16H2,(H2,25,26,29,33)/b12-9+
InChIKeyJGGAXXWRTKFMKF-FMIVXFBMSA-N
XLogP3.09
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(methylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421567
(E)-N-(cyclopropylcarbamothioyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2421551
(E)-3-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 17227407
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
N-(2,6-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 76859964
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2665542
(E)-N-[2-(azepan-1-yl)phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 24652753
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2370855) is (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1cccc2c(O)cccc12.
What is the InChIKey of (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is JGGAXXWRTKFMKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c28-22-6-2-3-19-20(22)4-1-5-21(19)25-24(33)26-23(29)12-9-17-7-10-18(11-8-17)34(30,31)27-13-15-32-16-14-27/h1-12,28H,13-16H2,(H2,25,26,29,33)/b12-9+.
What are the key properties of (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2370855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).