ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H23NO5S2 — CID 7222727

IUPACethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2
InChIInChI=1S/C17H23NO5S2/c1-2-23-17(20)15-12-5-3-4-6-13(12)24-16(15)18-14(19)9-11-7-8-25(21,22)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeySJOXSOZWMDLNIM-NSHDSACASA-N
MW385.51 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7222727) has the molecular formula C17H23NO5S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7222727
Molecular FormulaC17H23NO5S2
Molecular Weight385.51 g/mol
Exact Mass385.10
IUPAC Nameethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2
InChIInChI=1S/C17H23NO5S2/c1-2-23-17(20)15-12-5-3-4-6-13(12)24-16(15)18-14(19)9-11-7-8-25(21,22)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeySJOXSOZWMDLNIM-NSHDSACASA-N
XLogP2.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222808
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222773
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7222727) is ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SJOXSOZWMDLNIM-NSHDSACASA-N. The full InChI is InChI=1S/C17H23NO5S2/c1-2-23-17(20)15-12-5-3-4-6-13(12)24-16(15)18-14(19)9-11-7-8-25(21,22)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7222727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).