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

C18H23N3O3S3 — CID 3607452

IUPACethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(CC)C2
InChIInChI=1S/C18H23N3O3S3/c1-4-11-6-7-12-13(8-11)27-16(15(12)17(23)24-5-2)19-14(22)9-25-18-21-20-10(3)26-18/h11H,4-9H2,1-3H3,(H,19,22)
InChIKeyNUMYLPQTIFYIOV-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.33
Rot. Bonds7

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

ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3607452) has the molecular formula C18H23N3O3S3 and a molecular weight of 425.60 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3607452
Molecular FormulaC18H23N3O3S3
Molecular Weight425.60 g/mol
Exact Mass425.09
IUPAC Nameethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(CC)C2
InChIInChI=1S/C18H23N3O3S3/c1-4-11-6-7-12-13(8-11)27-16(15(12)17(23)24-5-2)19-14(22)9-25-18-21-20-10(3)26-18/h11H,4-9H2,1-3H3,(H,19,22)
InChIKeyNUMYLPQTIFYIOV-UHFFFAOYSA-N
XLogP4.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
ethyl 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
CID 2139614
Methyl 6-methyl-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2849946
Methyl 6-methyl-2-(thiophene-2-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2999597
Ethyl 2-[2-(2-imino-4-oxo-1,3-thiazolidin-5-YL)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137629456
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(acetylamino)-6-methyl-, ethyl ester
CID 2788861
Diethyl 3-methyl-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)thiophene-2,4-dicarboxylate
CID 645385
Methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
2-[2-(5-Benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 1162767
Ethyl 4,5-dimethyl-2-({[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate
CID 1235826

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3607452) is ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NUMYLPQTIFYIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S3/c1-4-11-6-7-12-13(8-11)27-16(15(12)17(23)24-5-2)19-14(22)9-25-18-21-20-10(3)26-18/h11H,4-9H2,1-3H3,(H,19,22).
What are the key properties of ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3607452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).