N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C15H21NO3S2 — CID 27710092

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H21NO3S2/c17-15(16-12-7-8-21(18,19)10-12)14-9-11-5-3-1-2-4-6-13(11)20-14/h9,12H,1-8,10H2,(H,16,17)/t12-/m0/s1
InChIKeyZLLHVFJCJFSPHW-LBPRGKRZSA-N
MW327.47 g/mol
LogP2.32
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 27710092) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID27710092
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C15H21NO3S2/c17-15(16-12-7-8-21(18,19)10-12)14-9-11-5-3-1-2-4-6-13(11)20-14/h9,12H,1-8,10H2,(H,16,17)/t12-/m0/s1
InChIKeyZLLHVFJCJFSPHW-LBPRGKRZSA-N
XLogP2.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
cis-(1R,3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 120678419
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78910762
3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66031724
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 104956682
N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-(3-aminocyclobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43595018
N-(3,3-dimethylcyclopentyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 115881776

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 27710092) is N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is ZLLHVFJCJFSPHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3S2/c17-15(16-12-7-8-21(18,19)10-12)14-9-11-5-3-1-2-4-6-13(11)20-14/h9,12H,1-8,10H2,(H,16,17)/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 27710092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).