methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate

C19H16ClNO6S2 — CID 31527570

IUPACmethyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H16ClNO6S2/c1-21(29(24,25)18-8-7-16(20)28-18)11-17(22)27-15-10-13-6-4-3-5-12(13)9-14(15)19(23)26-2/h3-10H,11H2,1-2H3
InChIKeyIPWOGSPKJJGZID-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.57
Rot. Bonds6

About methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate

methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate (PubChem CID 31527570) has the molecular formula C19H16ClNO6S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate
PubChem CID31527570
Molecular FormulaC19H16ClNO6S2
Molecular Weight453.93 g/mol
Exact Mass453.01
IUPAC Namemethyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H16ClNO6S2/c1-21(29(24,25)18-8-7-16(20)28-18)11-17(22)27-15-10-13-6-4-3-5-12(13)9-14(15)19(23)26-2/h3-10H,11H2,1-2H3
InChIKeyIPWOGSPKJJGZID-UHFFFAOYSA-N
XLogP3.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate?
The IUPAC name of methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate (CID 31527570) is methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate?
The InChIKey is IPWOGSPKJJGZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6S2/c1-21(29(24,25)18-8-7-16(20)28-18)11-17(22)27-15-10-13-6-4-3-5-12(13)9-14(15)19(23)26-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate?
methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 31527570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).