methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate

C38H44Cl2N4O8S — CID 54282497

IUPACmethyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate
SMILESCOC(=O)CCc1c(C=CC(=O)N2CCN(C(C)=O)CC2)ccc(Sc2ccc(C=CC(=O)N3CCN(C(C)=O)CC3)c(CCC(=O)OC)c2Cl)c1Cl
InChIInChI=1S/C38H44Cl2N4O8S/c1-25(45)41-17-21-43(22-18-41)33(47)13-7-27-5-11-31(37(39)29(27)9-15-35(49)51-3)53-32-12-6-28(30(38(32)40)10-16-36(50)52-4)8-14-34(48)44-23-19-42(20-24-44)26(2)46/h5-8,11-14H,9-10,15-24H2,1-4H3
InChIKeyRRTVQCMFEZCNST-UHFFFAOYSA-N
MW787.76 g/mol
LogP4.76
Rot. Bonds12

About methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate

methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate (PubChem CID 54282497) has the molecular formula C38H44Cl2N4O8S and a molecular weight of 787.76 g/mol. Its IUPAC name is methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate
PubChem CID54282497
Molecular FormulaC38H44Cl2N4O8S
Molecular Weight787.76 g/mol
Exact Mass786.23
IUPAC Namemethyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate
SMILESCOC(=O)CCc1c(C=CC(=O)N2CCN(C(C)=O)CC2)ccc(Sc2ccc(C=CC(=O)N3CCN(C(C)=O)CC3)c(CCC(=O)OC)c2Cl)c1Cl
InChIInChI=1S/C38H44Cl2N4O8S/c1-25(45)41-17-21-43(22-18-41)33(47)13-7-27-5-11-31(37(39)29(27)9-15-35(49)51-3)53-32-12-6-28(30(38(32)40)10-16-36(50)52-4)8-14-34(48)44-23-19-42(20-24-44)26(2)46/h5-8,11-14H,9-10,15-24H2,1-4H3
InChIKeyRRTVQCMFEZCNST-UHFFFAOYSA-N
XLogP4.76
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.76
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate with MolForge

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Related Compounds

(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
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
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one
CID 22498270
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one
CID 87955513
3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 54224917
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
CID 70338693
4-[[1-[3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 73039575
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(2-bromophenyl)-2-nitrophenyl]sulfanyl-2-(2-bromophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 87955703
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-[(8-ethoxy-2,3-dihydro-1,4-benzodioxin-5-yl)sulfanyl]phenyl]prop-2-en-1-one
CID 10029053
3-[[1-[(E)-3-[2,3-dichloro-4-(4-fluorophenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-yl]amino]-2-fluoro-3-oxopropanoic acid;propane
CID 143445242

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate?
The IUPAC name of methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate (CID 54282497) is methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate.
What is the SMILES notation for methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate?
The canonical SMILES for methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate is COC(=O)CCc1c(C=CC(=O)N2CCN(C(C)=O)CC2)ccc(Sc2ccc(C=CC(=O)N3CCN(C(C)=O)CC3)c(CCC(=O)OC)c2Cl)c1Cl.
What is the InChIKey of methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate?
The InChIKey is RRTVQCMFEZCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N4O8S/c1-25(45)41-17-21-43(22-18-41)33(47)13-7-27-5-11-31(37(39)29(27)9-15-35(49)51-3)53-32-12-6-28(30(38(32)40)10-16-36(50)52-4)8-14-34(48)44-23-19-42(20-24-44)26(2)46/h5-8,11-14H,9-10,15-24H2,1-4H3.
What are the key properties of methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate?
methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate has a molecular weight of 787.76 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(3-methoxy-3-oxopropyl)phenyl]sulfanyl-2-chlorophenyl]propanoate is sourced from PubChem (CID 54282497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).