14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

C24H28N2OS2 — CID 3699798

IUPAC14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3
InChIInChI=1S/C24H28N2OS2/c1-2-3-15-28-24-25-22-20(23(27)26(24)17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)21(19)29-22/h7-9,12,17H,2-6,10-11,13-15H2,1H3
InChIKeyRJQTZNMBGHTHFE-UHFFFAOYSA-N
MW424.64 g/mol
LogP6.62
Rot. Bonds5

About 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (PubChem CID 3699798) has the molecular formula C24H28N2OS2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
PubChem CID3699798
Molecular FormulaC24H28N2OS2
Molecular Weight424.64 g/mol
Exact Mass424.16
IUPAC Name14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCCCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3
InChIInChI=1S/C24H28N2OS2/c1-2-3-15-28-24-25-22-20(23(27)26(24)17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)21(19)29-22/h7-9,12,17H,2-6,10-11,13-15H2,1H3
InChIKeyRJQTZNMBGHTHFE-UHFFFAOYSA-N
XLogP6.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one with MolForge

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Related Compounds

ethyl 2-[(13-cyclohexyl-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl)sulfanyl]acetate
CID 2268223
13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 846599
13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 21233608
ethyl (2R)-2-[[13-(2-methylprop-2-enyl)-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl]sulfanyl]propanoate
CID 1297525
2-[(4-tert-butylphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5223376
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 60586198
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
5-butylsulfanyl-12,12-dimethyl-4-phenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3792197
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
N-(2-chlorophenyl)-2-[(11-cyclopentyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2440954

Frequently Asked Questions

What is the IUPAC name of 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The IUPAC name of 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (CID 3699798) is 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.
What is the SMILES notation for 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The canonical SMILES for 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is CCCCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3.
What is the InChIKey of 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The InChIKey is RJQTZNMBGHTHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS2/c1-2-3-15-28-24-25-22-20(23(27)26(24)17-10-5-4-6-11-17)19-14-13-16-9-7-8-12-18(16)21(19)29-22/h7-9,12,17H,2-6,10-11,13-15H2,1H3.
What are the key properties of 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one has a molecular weight of 424.64 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is sourced from PubChem (CID 3699798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).