methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C30H31NO4S — CID 10918117

IUPACmethyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)=O)s3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H31NO4S/c1-21(32)27-16-17-28(36-27)24-14-11-23(12-15-24)20-31(30(34)25-8-4-3-5-9-25)26-10-6-7-22(19-26)13-18-29(33)35-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-13+
InChIKeyINTRIPPPEHAJLY-QGOAFFKASA-N
MW501.65 g/mol
LogP6.92
Rot. Bonds8

About methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 10918117) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID10918117
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Namemethyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)=O)s3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H31NO4S/c1-21(32)27-16-17-28(36-27)24-14-11-23(12-15-24)20-31(30(34)25-8-4-3-5-9-25)26-10-6-7-22(19-26)13-18-29(33)35-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-13+
InChIKeyINTRIPPPEHAJLY-QGOAFFKASA-N
XLogP6.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 10918117) is methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)=O)s3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is INTRIPPPEHAJLY-QGOAFFKASA-N. The full InChI is InChI=1S/C30H31NO4S/c1-21(32)27-16-17-28(36-27)24-14-11-23(12-15-24)20-31(30(34)25-8-4-3-5-9-25)26-10-6-7-22(19-26)13-18-29(33)35-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-13+.
What are the key properties of methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 501.65 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(5-acetylthiophen-2-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).