methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate

C19H21NO4S — CID 9084231

IUPACmethyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCS[C@H](C(=O)OC)C1
InChIInChI=1S/C19H21NO4S/c1-3-15-14(13-6-4-5-7-16(13)24-15)8-9-18(21)20-10-11-25-17(12-20)19(22)23-2/h4-9,17H,3,10-12H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyNABAIAQFOXLQRD-IJDCCNJMSA-N
MW359.45 g/mol
LogP3.13
Rot. Bonds4

About methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate (PubChem CID 9084231) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
PubChem CID9084231
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCS[C@H](C(=O)OC)C1
InChIInChI=1S/C19H21NO4S/c1-3-15-14(13-6-4-5-7-16(13)24-15)8-9-18(21)20-10-11-25-17(12-20)19(22)23-2/h4-9,17H,3,10-12H2,1-2H3/b9-8+/t17-/m0/s1
InChIKeyNABAIAQFOXLQRD-IJDCCNJMSA-N
XLogP3.13
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 24652476
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9082177
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 40714440
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9271275
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate (CID 9084231) is methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate is CCc1oc2ccccc2c1/C=C/C(=O)N1CCS[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
The InChIKey is NABAIAQFOXLQRD-IJDCCNJMSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-15-14(13-6-4-5-7-16(13)24-15)8-9-18(21)20-10-11-25-17(12-20)19(22)23-2/h4-9,17H,3,10-12H2,1-2H3/b9-8+/t17-/m0/s1.
What are the key properties of methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).