ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H23NO5S3 — CID 34052791

IUPACethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)sc(C)c1C
InChIInChI=1S/C20H23NO5S3/c1-4-26-20(23)17-12(2)13(3)27-19(17)21-18(22)15-7-5-6-8-16(15)28-14-9-10-29(24,25)11-14/h5-8,14H,4,9-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyVRSDXNWFBOPZBC-AWEZNQCLSA-N
MW453.61 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 34052791) has the molecular formula C20H23NO5S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID34052791
Molecular FormulaC20H23NO5S3
Molecular Weight453.61 g/mol
Exact Mass453.07
IUPAC Nameethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)sc(C)c1C
InChIInChI=1S/C20H23NO5S3/c1-4-26-20(23)17-12(2)13(3)27-19(17)21-18(22)15-7-5-6-8-16(15)28-14-9-10-29(24,25)11-14/h5-8,14H,4,9-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyVRSDXNWFBOPZBC-AWEZNQCLSA-N
XLogP4.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9045692
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
ethyl 4,5-dimethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 737612
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 34052791) is ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VRSDXNWFBOPZBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5S3/c1-4-26-20(23)17-12(2)13(3)27-19(17)21-18(22)15-7-5-6-8-16(15)28-14-9-10-29(24,25)11-14/h5-8,14H,4,9-11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 34052791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).