methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate

C32H32N4O6S — CID 10121461

IUPACmethyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIInChI=1S/C32H32N4O6S/c1-42-28(37)8-4-2-3-5-17-33-29(38)23-13-9-21(10-14-23)19-25-30(39)36-26(31(40)35-25)20-22-11-15-24(16-12-22)34-32(41)27-7-6-18-43-27/h6-7,9-16,18-20H,2-5,8,17H2,1H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/b25-19-,26-20-
InChIKeyISDKTXVCGUUUQY-DQIQZUARSA-N
MW600.70 g/mol
LogP2.89
Rot. Bonds12

About methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate

methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate (PubChem CID 10121461) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate
PubChem CID10121461
Molecular FormulaC32H32N4O6S
Molecular Weight600.70 g/mol
Exact Mass600.20
IUPAC Namemethyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIInChI=1S/C32H32N4O6S/c1-42-28(37)8-4-2-3-5-17-33-29(38)23-13-9-21(10-14-23)19-25-30(39)36-26(31(40)35-25)20-22-11-15-24(16-12-22)34-32(41)27-7-6-18-43-27/h6-7,9-16,18-20H,2-5,8,17H2,1H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/b25-19-,26-20-
InChIKeyISDKTXVCGUUUQY-DQIQZUARSA-N
XLogP2.89
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate (CID 10121461) is methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1.
What is the InChIKey of methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate?
The InChIKey is ISDKTXVCGUUUQY-DQIQZUARSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-42-28(37)8-4-2-3-5-17-33-29(38)23-13-9-21(10-14-23)19-25-30(39)36-26(31(40)35-25)20-22-11-15-24(16-12-22)34-32(41)27-7-6-18-43-27/h6-7,9-16,18-20H,2-5,8,17H2,1H3,(H,33,38)(H,34,41)(H,35,40)(H,36,39)/b25-19-,26-20-.
What are the key properties of methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate?
methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate has a molecular weight of 600.70 g/mol, XLogP of 2.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]benzoyl]amino]heptanoate is sourced from PubChem (CID 10121461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).