N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide

C16H14N2O4S3 — CID 56809273

IUPACN'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C16H14N2O4S3/c19-15(9-5-6-25(21,22)8-9)17-18-16(20)13-7-12-14(24-13)10-3-1-2-4-11(10)23-12/h1-4,7,9H,5-6,8H2,(H,17,19)(H,18,20)
InChIKeyPUUCLJJPPGHHFN-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.31
Rot. Bonds2

About N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide

N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide (PubChem CID 56809273) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
PubChem CID56809273
Molecular FormulaC16H14N2O4S3
Molecular Weight394.50 g/mol
Exact Mass394.01
IUPAC NameN'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C16H14N2O4S3/c19-15(9-5-6-25(21,22)8-9)17-18-16(20)13-7-12-14(24-13)10-3-1-2-4-11(10)23-12/h1-4,7,9H,5-6,8H2,(H,17,19)(H,18,20)
InChIKeyPUUCLJJPPGHHFN-UHFFFAOYSA-N
XLogP2.31
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
CID 71881511
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
N-cyclopentylthieno[3,2-b][1]benzothiole-2-carboxamide
CID 24502669
(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9083212
N-(cyclobutylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 33377513
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
CID 9082780
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9142196
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 24647533
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9142029
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 41282814

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The IUPAC name of N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide (CID 56809273) is N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The canonical SMILES for N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide is O=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1.
What is the InChIKey of N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The InChIKey is PUUCLJJPPGHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c19-15(9-5-6-25(21,22)8-9)17-18-16(20)13-7-12-14(24-13)10-3-1-2-4-11(10)23-12/h1-4,7,9H,5-6,8H2,(H,17,19)(H,18,20).
What are the key properties of N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide?
N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide has a molecular weight of 394.50 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 56809273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).