2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide

C15H12N4O2S2 — CID 45379745

IUPAC2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide
SMILESNNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3
InChIInChI=1S/C15H12N4O2S2/c16-19-10(20)6-22-15-17-13(21)12-11-8-4-2-1-3-7(8)5-9(11)23-14(12)18-15/h1-4H,5-6,16H2,(H,19,20)(H,17,18,21)
InChIKeyKRTMFKYRGPSOKP-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.64
Rot. Bonds3

About 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide

2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide (PubChem CID 45379745) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide
PubChem CID45379745
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide
SMILESNNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3
InChIInChI=1S/C15H12N4O2S2/c16-19-10(20)6-22-15-17-13(21)12-11-8-4-2-1-3-7(8)5-9(11)23-14(12)18-15/h1-4H,5-6,16H2,(H,19,20)(H,17,18,21)
InChIKeyKRTMFKYRGPSOKP-UHFFFAOYSA-N
XLogP1.64
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide with MolForge

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Related Compounds

5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one
CID 45379647
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide?
The IUPAC name of 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide (CID 45379745) is 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide?
The canonical SMILES for 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide is NNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3.
What is the InChIKey of 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide?
The InChIKey is KRTMFKYRGPSOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c16-19-10(20)6-22-15-17-13(21)12-11-8-4-2-1-3-7(8)5-9(11)23-14(12)18-15/h1-4H,5-6,16H2,(H,19,20)(H,17,18,21).
What are the key properties of 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide?
2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide has a molecular weight of 344.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 45379745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).