(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one

C38H34Cl4N4O4S — CID 22498220

IUPAC(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESNc1ccccc1-c1cc(Sc2cc(-c3ccccc3N)c(/C=C/C(=O)N3CCOCC3)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C38H34Cl4N4O4S/c39-35-25(9-11-33(47)45-13-17-49-18-14-45)27(23-5-1-3-7-29(23)43)21-31(37(35)41)51-32-22-28(24-6-2-4-8-30(24)44)26(36(40)38(32)42)10-12-34(48)46-15-19-50-20-16-46/h1-12,21-22H,13-20,43-44H2/b11-9+,12-10+
InChIKeyNNVDPFCQVRFNPJ-WGDLNXRISA-N
MW784.59 g/mol
LogP8.69
Rot. Bonds8

About (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 22498220) has the molecular formula C38H34Cl4N4O4S and a molecular weight of 784.59 g/mol. Its IUPAC name is (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID22498220
Molecular FormulaC38H34Cl4N4O4S
Molecular Weight784.59 g/mol
Exact Mass782.11
IUPAC Name(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESNc1ccccc1-c1cc(Sc2cc(-c3ccccc3N)c(/C=C/C(=O)N3CCOCC3)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C38H34Cl4N4O4S/c39-35-25(9-11-33(47)45-13-17-49-18-14-45)27(23-5-1-3-7-29(23)43)21-31(37(35)41)51-32-22-28(24-6-2-4-8-30(24)44)26(36(40)38(32)42)10-12-34(48)46-15-19-50-20-16-46/h1-12,21-22H,13-20,43-44H2/b11-9+,12-10+
InChIKeyNNVDPFCQVRFNPJ-WGDLNXRISA-N
XLogP8.69
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

3-[2,3-dichloro-4-[2,3-dichloro-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 70151403
8-[(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 87974611
8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 91122043
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 87973604
3-(2-iodophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 123233908
N-(2-aminophenyl)-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)benzamide
CID 68976485
1-[3-[4-[4-[3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichloro-5-(1-methylindol-5-yl)phenyl]sulfanyl-2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 90758303
(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10815293
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 22498220) is (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one is Nc1ccccc1-c1cc(Sc2cc(-c3ccccc3N)c(/C=C/C(=O)N3CCOCC3)c(Cl)c2Cl)c(Cl)c(Cl)c1/C=C/C(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is NNVDPFCQVRFNPJ-WGDLNXRISA-N. The full InChI is InChI=1S/C38H34Cl4N4O4S/c39-35-25(9-11-33(47)45-13-17-49-18-14-45)27(23-5-1-3-7-29(23)43)21-31(37(35)41)51-32-22-28(24-6-2-4-8-30(24)44)26(36(40)38(32)42)10-12-34(48)46-15-19-50-20-16-46/h1-12,21-22H,13-20,43-44H2/b11-9+,12-10+.
What are the key properties of (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 784.59 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-aminophenyl)-4-[5-(2-aminophenyl)-2,3-dichloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanyl-2,3-dichlorophenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 22498220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).