N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide

C17H18N2O2S — CID 2163365

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIInChI=1S/C17H18N2O2S/c1-11-8-9-14(21-11)16(20)19-17-13(10-18)12-6-4-2-3-5-7-15(12)22-17/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyCZUPDDPCMLOVKG-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.43
Rot. Bonds2

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide (PubChem CID 2163365) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide
PubChem CID2163365
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1
InChIInChI=1S/C17H18N2O2S/c1-11-8-9-14(21-11)16(20)19-17-13(10-18)12-6-4-2-3-5-7-15(12)22-17/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyCZUPDDPCMLOVKG-UHFFFAOYSA-N
XLogP4.43
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide (CID 2163365) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide?
The InChIKey is CZUPDDPCMLOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-8-9-14(21-11)16(20)19-17-13(10-18)12-6-4-2-3-5-7-15(12)22-17/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide is sourced from PubChem (CID 2163365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).