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

C24H26N2O3S2 — CID 2268223

IUPACethyl 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
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3
InChIInChI=1S/C24H26N2O3S2/c1-2-29-19(27)14-30-24-25-22-20(23(28)26(24)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)21(18)31-22/h6-8,11,16H,2-5,9-10,12-14H2,1H3
InChIKeyPQNADAXXJFVNRM-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 2268223) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2268223
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3
InChIInChI=1S/C24H26N2O3S2/c1-2-29-19(27)14-30-24-25-22-20(23(28)26(24)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)21(18)31-22/h6-8,11,16H,2-5,9-10,12-14H2,1H3
InChIKeyPQNADAXXJFVNRM-UHFFFAOYSA-N
XLogP5.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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 2-[[(5S)-5-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 40637666
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
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
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-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
ethyl 6-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46810663
3-cyclopropyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188546

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is PQNADAXXJFVNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-2-29-19(27)14-30-24-25-22-20(23(28)26(24)16-9-4-3-5-10-16)18-13-12-15-8-6-7-11-17(15)21(18)31-22/h6-8,11,16H,2-5,9-10,12-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 454.62 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2268223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).