(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C18H25NO4S — CID 7109140

IUPAC(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCCCCCOc1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyQSZVELVPZWZJFZ-WMLDXEAASA-N
MW351.47 g/mol
LogP2.80
Rot. Bonds7

About (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 7109140) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID7109140
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCCCCCOc1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyQSZVELVPZWZJFZ-WMLDXEAASA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

1-(4-Phenoxyphenyl)tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 631208
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-ethoxyphenyl)butanamide
CID 3245887
3-cyclopentyl-N-[(2Z)-3-(3-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]propanamide
CID 4901854
N-(1,1-dioxothiolan-3-yl)-1-(2-ethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 16308087
N-[(2Z)-3-(3-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]propanamide
CID 666609
N-[(2E)-3-(3-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]cyclohexanecarboxamide
CID 4900809
1-(3-methoxyphenyl)-3-phenyltetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2921242
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-ethoxyphenyl)pentanamide
CID 3245275
1-[3-(4-fluorophenoxy)-5-nitrophenyl]tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 3935033
1-[4-(trifluoromethoxy)phenyl]tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 3936610
N-(1,1-Dioxido-2,3-dihydro-3-thienyl)-N-(3-methoxyphenyl)acetamide
CID 2920331
1-{4-[chloro(difluoro)methoxy]phenyl}tetrahydro-1H-thieno[3,4-b]pyrrol-2(3H)-one 5,5-dioxide
CID 4032770

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 7109140) is (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is CCCCCCOc1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is QSZVELVPZWZJFZ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25NO4S/c1-2-3-4-5-9-23-16-8-6-7-15(11-16)19-17-13-24(21,22)12-14(17)10-18(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
(3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 351.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(3-hexoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 7109140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).