(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C15H20N2O4S2 — CID 9083212

IUPAC(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C15H20N2O4S2/c1-9-2-3-12-11(6-9)7-13(22-12)15(19)17-16-14(18)10-4-5-23(20,21)8-10/h7,9-10H,2-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10+/m1/s1
InChIKeyVRCCZDNRQXEUOS-ZJUUUORDSA-N
MW356.47 g/mol
LogP1.07
Rot. Bonds2

About (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9083212) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9083212
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Name(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C15H20N2O4S2/c1-9-2-3-12-11(6-9)7-13(22-12)15(19)17-16-14(18)10-4-5-23(20,21)8-10/h7,9-10H,2-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10+/m1/s1
InChIKeyVRCCZDNRQXEUOS-ZJUUUORDSA-N
XLogP1.07
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 9090734
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
(1R,2R,3R,4R)-3-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124734968
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56809694
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363

Frequently Asked Questions

What is the IUPAC name of (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9083212) is (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3CCS(=O)(=O)C3)cc2C1.
What is the InChIKey of (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is VRCCZDNRQXEUOS-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-9-2-3-12-11(6-9)7-13(22-12)15(19)17-16-14(18)10-4-5-23(20,21)8-10/h7,9-10H,2-6,8H2,1H3,(H,16,18)(H,17,19)/t9-,10+/m1/s1.
What are the key properties of (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 356.47 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9083212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).