2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C13H18N2O2S — CID 2931986

IUPAC2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C13H18N2O2S/c1-8(16)15-13-11(12(14)17)9-6-4-2-3-5-7-10(9)18-13/h2-7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyDNZGMWHTXGWGAQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.46
Rot. Bonds2

About 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 2931986) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
PubChem CID2931986
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
SMILESCC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2
InChIInChI=1S/C13H18N2O2S/c1-8(16)15-13-11(12(14)17)9-6-4-2-3-5-7-10(9)18-13/h2-7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyDNZGMWHTXGWGAQ-UHFFFAOYSA-N
XLogP2.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The IUPAC name of 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 2931986) is 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is CC(=O)Nc1sc2c(c1C(N)=O)CCCCCC2.
What is the InChIKey of 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
The InChIKey is DNZGMWHTXGWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8(16)15-13-11(12(14)17)9-6-4-2-3-5-7-10(9)18-13/h2-7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?
2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2931986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).