ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C19H26N3O5S+ — CID 8544037

IUPACethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25N3O5S/c1-2-27-19(24)21-11-9-20(10-12-21)14-18(23)22(16-6-4-3-5-7-16)17-8-13-28(25,26)15-17/h3-8,13,17H,2,9-12,14-15H2,1H3/p+1/t17-/m1/s1
InChIKeyNDANVWJUFJTNKQ-QGZVFWFLSA-O
MW408.50 g/mol
LogP-0.31
Rot. Bonds5

About ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8544037) has the molecular formula C19H26N3O5S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8544037
Molecular FormulaC19H26N3O5S+
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Nameethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25N3O5S/c1-2-27-19(24)21-11-9-20(10-12-21)14-18(23)22(16-6-4-3-5-7-16)17-8-13-28(25,26)15-17/h3-8,13,17H,2,9-12,14-15H2,1H3/p+1/t17-/m1/s1
InChIKeyNDANVWJUFJTNKQ-QGZVFWFLSA-O
XLogP-0.31
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8544037) is ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1.
What is the InChIKey of ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is NDANVWJUFJTNKQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H25N3O5S/c1-2-27-19(24)21-11-9-20(10-12-21)14-18(23)22(16-6-4-3-5-7-16)17-8-13-28(25,26)15-17/h3-8,13,17H,2,9-12,14-15H2,1H3/p+1/t17-/m1/s1.
What are the key properties of ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8544037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).