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

C16H18N2OS — CID 1247581

IUPACN-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H18N2OS/c19-16(18-13-7-5-9-17-11-13)15-10-12-6-3-1-2-4-8-14(12)20-15/h5,7,9-11H,1-4,6,8H2,(H,18,19)
InChIKeyBQRJFXPLXRQHHG-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.05
Rot. Bonds2

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

N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 1247581) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID1247581
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H18N2OS/c19-16(18-13-7-5-9-17-11-13)15-10-12-6-3-1-2-4-8-14(12)20-15/h5,7,9-11H,1-4,6,8H2,(H,18,19)
InChIKeyBQRJFXPLXRQHHG-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 146089634
N-(2-pyridin-3-ylethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 39560992
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106912608
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 31520701
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 63153547
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-[3-(cyclopropylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 26993790
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 1247581) is N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(Nc1cccnc1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is BQRJFXPLXRQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16(18-13-7-5-9-17-11-13)15-10-12-6-3-1-2-4-8-14(12)20-15/h5,7,9-11H,1-4,6,8H2,(H,18,19).
What are the key properties of N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 1247581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).