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

C29H31NO3S — CID 10050542

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)s3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H31NO3S/c1-21-11-17-27(34-21)24-15-12-23(13-16-24)20-30(29(32)25-8-4-3-5-9-25)26-10-6-7-22(19-26)14-18-28(31)33-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-14+
InChIKeyQRRSEVOOTPFZBA-NBVRZTHBSA-N
MW473.64 g/mol
LogP7.02
Rot. Bonds7

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10050542) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10050542
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)s3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C29H31NO3S/c1-21-11-17-27(34-21)24-15-12-23(13-16-24)20-30(29(32)25-8-4-3-5-9-25)26-10-6-7-22(19-26)14-18-28(31)33-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-14+
InChIKeyQRRSEVOOTPFZBA-NBVRZTHBSA-N
XLogP7.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10050542) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)s3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is QRRSEVOOTPFZBA-NBVRZTHBSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-21-11-17-27(34-21)24-15-12-23(13-16-24)20-30(29(32)25-8-4-3-5-9-25)26-10-6-7-22(19-26)14-18-28(31)33-2/h6-7,10-19,25H,3-5,8-9,20H2,1-2H3/b18-14+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 473.64 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(5-methylthiophen-2-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10050542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).