N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C17H20N2OS — CID 35022206

IUPACN-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(s2)CCCCCC3)nc1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-16(18-11-12)19-17(20)15-10-13-6-4-2-3-5-7-14(13)21-15/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyVDIIFLAGXZAIEL-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.36
Rot. Bonds2

About N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 35022206) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID35022206
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(s2)CCCCCC3)nc1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-16(18-11-12)19-17(20)15-10-13-6-4-2-3-5-7-14(13)21-15/h8-11H,2-7H2,1H3,(H,18,19,20)
InChIKeyVDIIFLAGXZAIEL-UHFFFAOYSA-N
XLogP4.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 35022206) is N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc3c(s2)CCCCCC3)nc1.
What is the InChIKey of N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is VDIIFLAGXZAIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-8-9-16(18-11-12)19-17(20)15-10-13-6-4-2-3-5-7-14(13)21-15/h8-11H,2-7H2,1H3,(H,18,19,20).
What are the key properties of N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 300.43 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-pyridinyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 35022206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).