N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C17H25NO2S — CID 104956682

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H25NO2S/c19-14-9-6-5-8-13(14)18-17(20)16-11-12-7-3-1-2-4-10-15(12)21-16/h11,13-14,19H,1-10H2,(H,18,20)/t13-,14-/m0/s1
InChIKeyWRXIHJQNZAEZEJ-KBPBESRZSA-N
MW307.46 g/mol
LogP3.44
Rot. Bonds2

About N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 104956682) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID104956682
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H25NO2S/c19-14-9-6-5-8-13(14)18-17(20)16-11-12-7-3-1-2-4-10-15(12)21-16/h11,13-14,19H,1-10H2,(H,18,20)/t13-,14-/m0/s1
InChIKeyWRXIHJQNZAEZEJ-KBPBESRZSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9272819
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
N-[2-(bromomethyl)cyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114179653
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
N-(2-cyanocyclopentyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62962706
N-(2-methylpiperidin-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114694841
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 94867260
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 122557483

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 104956682) is N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is WRXIHJQNZAEZEJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO2S/c19-14-9-6-5-8-13(14)18-17(20)16-11-12-7-3-1-2-4-10-15(12)21-16/h11,13-14,19H,1-10H2,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 104956682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).