methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate

C14H18ClNO3S — CID 43431760

IUPACmethyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C14H18ClNO3S/c1-19-14(18)5-3-2-4-10-16-13(17)9-7-11-6-8-12(15)20-11/h6-9H,2-5,10H2,1H3,(H,16,17)/b9-7+
InChIKeyQKDYPCHTLDPXGA-VQHVLOKHSA-N
MW315.82 g/mol
LogP3.26
Rot. Bonds8

About methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate

methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate (PubChem CID 43431760) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate
PubChem CID43431760
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namemethyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)/C=C/c1ccc(Cl)s1
InChIInChI=1S/C14H18ClNO3S/c1-19-14(18)5-3-2-4-10-16-13(17)9-7-11-6-8-12(15)20-11/h6-9H,2-5,10H2,1H3,(H,16,17)/b9-7+
InChIKeyQKDYPCHTLDPXGA-VQHVLOKHSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[3-(4-chlorothiophen-2-yl)propanoylamino]acetate
CID 53612526
methyl 6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoate
CID 43404616
Methyl 6-(3-thiophen-2-ylprop-2-enoylamino)hexanoate
CID 66958647
Methyl 4-[(5-chlorothiophen-2-yl)methylamino]pentanoate
CID 156031767
1-[(5-Chlorothiophene-2-carbonyl)amino]butan-2-yl butanoate
CID 169839335
6-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 23092250
Methyl 3-[(5-chlorothiophene-2-carbonyl)amino]propanoate
CID 40210382
6-[(5-Chlorothiophene-2-carbonyl)amino]hexanoic acid
CID 43091709
6-[[2-[(5-Chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43170042
6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43238446
7-[(5-Chlorothiophene-2-carbonyl)amino]heptanoic acid
CID 43240060
7-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]heptanoic acid
CID 43240091

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate (CID 43431760) is methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)/C=C/c1ccc(Cl)s1.
What is the InChIKey of methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate?
The InChIKey is QKDYPCHTLDPXGA-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-19-14(18)5-3-2-4-10-16-13(17)9-7-11-6-8-12(15)20-11/h6-9H,2-5,10H2,1H3,(H,16,17)/b9-7+.
What are the key properties of methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate?
methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate has a molecular weight of 315.82 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 43431760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).