(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C18H20ClNO4S — CID 9107617

IUPAC(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClNO4S/c1-20(11-13-6-7-17(19)25-13)18(21)8-5-12-9-15(23-3)16(24-4)10-14(12)22-2/h5-10H,11H2,1-4H3/b8-5+
InChIKeyQHDJASPQAORJOJ-VMPITWQZSA-N
MW381.88 g/mol
LogP4.10
Rot. Bonds7

About (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 9107617) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID9107617
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C18H20ClNO4S/c1-20(11-13-6-7-17(19)25-13)18(21)8-5-12-9-15(23-3)16(24-4)10-14(12)22-2/h5-10H,11H2,1-4H3/b8-5+
InChIKeyQHDJASPQAORJOJ-VMPITWQZSA-N
XLogP4.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.10
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 (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 9107617) is (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QHDJASPQAORJOJ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-20(11-13-6-7-17(19)25-13)18(21)8-5-12-9-15(23-3)16(24-4)10-14(12)22-2/h5-10H,11H2,1-4H3/b8-5+.
What are the key properties of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 381.88 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9107617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).