methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C15H17N3O3S3 — CID 2507761

IUPACmethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nncs2)sc2c1CCCCC2
InChIInChI=1S/C15H17N3O3S3/c1-21-14(20)12-9-5-3-2-4-6-10(9)24-13(12)17-11(19)7-22-15-18-16-8-23-15/h8H,2-7H2,1H3,(H,17,19)
InChIKeyRNTLRNTTWCPRGN-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2507761) has the molecular formula C15H17N3O3S3 and a molecular weight of 383.52 g/mol. Its IUPAC name is methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2507761
Molecular FormulaC15H17N3O3S3
Molecular Weight383.52 g/mol
Exact Mass383.04
IUPAC Namemethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nncs2)sc2c1CCCCC2
InChIInChI=1S/C15H17N3O3S3/c1-21-14(20)12-9-5-3-2-4-6-10(9)24-13(12)17-11(19)7-22-15-18-16-8-23-15/h8H,2-7H2,1H3,(H,17,19)
InChIKeyRNTLRNTTWCPRGN-UHFFFAOYSA-N
XLogP3.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2507761) is methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nncs2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is RNTLRNTTWCPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S3/c1-21-14(20)12-9-5-3-2-4-6-10(9)24-13(12)17-11(19)7-22-15-18-16-8-23-15/h8H,2-7H2,1H3,(H,17,19).
What are the key properties of methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 383.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).