[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate

C18H22N2O5S2 — CID 46645787

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H22N2O5S2/c1-13(17(21)20(2)14-7-5-4-6-8-14)25-18(22)16-10-9-15(26-16)11-12-19-27(3,23)24/h4-10,13,19H,11-12H2,1-3H3
InChIKeyHBLKVODFQJDCJN-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.05
Rot. Bonds8

About [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate

[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate (PubChem CID 46645787) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
PubChem CID46645787
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate
SMILESCC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H22N2O5S2/c1-13(17(21)20(2)14-7-5-4-6-8-14)25-18(22)16-10-9-15(26-16)11-12-19-27(3,23)24/h4-10,13,19H,11-12H2,1-3H3
InChIKeyHBLKVODFQJDCJN-UHFFFAOYSA-N
XLogP2.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate (CID 46645787) is [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate is CC(OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
The InChIKey is HBLKVODFQJDCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-13(17(21)20(2)14-7-5-4-6-8-14)25-18(22)16-10-9-15(26-16)11-12-19-27(3,23)24/h4-10,13,19H,11-12H2,1-3H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 46645787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).