N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C18H19ClN2O3S — CID 46402193

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-12(18(23)20-11-15-8-9-16(19)25-15)21-17(22)10-5-13-3-6-14(24-2)7-4-13/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)/b10-5+
InChIKeyPVMFTELNURGBGN-BJMVGYQFSA-N
MW378.88 g/mol
LogP3.24
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 46402193) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID46402193
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C18H19ClN2O3S/c1-12(18(23)20-11-15-8-9-16(19)25-15)21-17(22)10-5-13-3-6-14(24-2)7-4-13/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)/b10-5+
InChIKeyPVMFTELNURGBGN-BJMVGYQFSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163602
N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51177311
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55521357
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
(2S)-N-[(2-methoxyphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9270227
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55797339
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-[2-(2-methylcyclohexyl)oxyethyl]propanamide
CID 55717413

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 46402193) is N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccc(Cl)s2)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is PVMFTELNURGBGN-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-12(18(23)20-11-15-8-9-16(19)25-15)21-17(22)10-5-13-3-6-14(24-2)7-4-13/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)/b10-5+.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 378.88 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46402193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).