ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate

C17H27NO4S — CID 142016410

IUPACethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate
SMILESCC.CCOC(=O)CC(=O)c1cc(CN2CCOCC2)sc1C
InChIInChI=1S/C15H21NO4S.C2H6/c1-3-20-15(18)9-14(17)13-8-12(21-11(13)2)10-16-4-6-19-7-5-16;1-2/h8H,3-7,9-10H2,1-2H3;1-2H3
InChIKeyRXIGGWDNCNSVIQ-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.05
Rot. Bonds6

About ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate

ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate (PubChem CID 142016410) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate
PubChem CID142016410
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Nameethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate
SMILESCC.CCOC(=O)CC(=O)c1cc(CN2CCOCC2)sc1C
InChIInChI=1S/C15H21NO4S.C2H6/c1-3-20-15(18)9-14(17)13-8-12(21-11(13)2)10-16-4-6-19-7-5-16;1-2/h8H,3-7,9-10H2,1-2H3;1-2H3
InChIKeyRXIGGWDNCNSVIQ-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286
ethyl 3,7-dimethyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 22605733
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 5-ethyl-3-(3-morpholin-4-ylpropanoylamino)thiophene-2-carboxylate
CID 171980451
2,5-dimethyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 29324595
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
ethyl 3-(2-morpholin-4-ylethylamino)-4-oxopentanoate
CID 82322156
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
2-(morpholin-4-ylmethyl)-1-benzothiophene-4-carboxylic acid
CID 117172959
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate?
The IUPAC name of ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate (CID 142016410) is ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate.
What is the SMILES notation for ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate?
The canonical SMILES for ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate is CC.CCOC(=O)CC(=O)c1cc(CN2CCOCC2)sc1C.
What is the InChIKey of ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate?
The InChIKey is RXIGGWDNCNSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S.C2H6/c1-3-20-15(18)9-14(17)13-8-12(21-11(13)2)10-16-4-6-19-7-5-16;1-2/h8H,3-7,9-10H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate?
ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate has a molecular weight of 341.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[2-methyl-5-(morpholin-4-ylmethyl)thiophen-3-yl]-3-oxopropanoate is sourced from PubChem (CID 142016410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).