ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C17H22N4O3S3 — CID 23804532

IUPACethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc(N)s2)sc2c1CCCCC2
InChIInChI=1S/C17H22N4O3S3/c1-2-24-15(23)13-10-6-4-3-5-7-11(10)26-14(13)19-12(22)8-9-25-17-21-20-16(18)27-17/h2-9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyPHJNIWGSUWYSHG-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23804532) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID23804532
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC Nameethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc(N)s2)sc2c1CCCCC2
InChIInChI=1S/C17H22N4O3S3/c1-2-24-15(23)13-10-6-4-3-5-7-11(10)26-14(13)19-12(22)8-9-25-17-21-20-16(18)27-17/h2-9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyPHJNIWGSUWYSHG-UHFFFAOYSA-N
XLogP3.75
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2111085
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41324926
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[[2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23736239
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23764796
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5044506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23804532) is ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nnc(N)s2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is PHJNIWGSUWYSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-2-24-15(23)13-10-6-4-3-5-7-11(10)26-14(13)19-12(22)8-9-25-17-21-20-16(18)27-17/h2-9H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 426.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23804532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).