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

C23H24N2O3S2 — CID 1297525

IUPACethyl (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
SMILESC=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C23H24N2O3S2/c1-5-28-22(27)14(4)29-23-24-20-18(21(26)25(23)12-13(2)3)17-11-10-15-8-6-7-9-16(15)19(17)30-20/h6-9,14H,2,5,10-12H2,1,3-4H3/t14-/m1/s1
InChIKeyFJQANAGXCSOGTA-CQSZACIVSA-N
MW440.59 g/mol
LogP4.84
Rot. Bonds6

About 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

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 (PubChem CID 1297525) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID1297525
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Nameethyl (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
SMILESC=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C23H24N2O3S2/c1-5-28-22(27)14(4)29-23-24-20-18(21(26)25(23)12-13(2)3)17-11-10-15-8-6-7-9-16(15)19(17)30-20/h6-9,14H,2,5,10-12H2,1,3-4H3/t14-/m1/s1
InChIKeyFJQANAGXCSOGTA-CQSZACIVSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 931294
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
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112785326
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
N-(2-methoxyphenyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 989896
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is FJQANAGXCSOGTA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-5-28-22(27)14(4)29-23-24-20-18(21(26)25(23)12-13(2)3)17-11-10-15-8-6-7-9-16(15)19(17)30-20/h6-9,14H,2,5,10-12H2,1,3-4H3/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1297525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).