4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

C30H28N2O4S4 — CID 159665119

IUPAC4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCc1cc2c(=O)n(C)c(=O)c3cc(CCCc4cc5c(=O)n(C)c(=O)c6cc(CC)sc6c5s4)sc3c2s1
InChIInChI=1S/C30H28N2O4S4/c1-5-8-16-12-20-25(38-16)26-22(30(36)32(4)28(20)34)14-18(40-26)10-7-9-17-13-21-24(39-17)23-19(11-15(6-2)37-23)27(33)31(3)29(21)35/h11-14H,5-10H2,1-4H3
InChIKeyMTHPUOGQQUYFEZ-UHFFFAOYSA-N
MW608.83 g/mol
LogP6.35
Rot. Bonds7

About 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (PubChem CID 159665119) has the molecular formula C30H28N2O4S4 and a molecular weight of 608.83 g/mol. Its IUPAC name is 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.

Molecular Properties

Compound Name4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
PubChem CID159665119
Molecular FormulaC30H28N2O4S4
Molecular Weight608.83 g/mol
Exact Mass608.09
IUPAC Name4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCc1cc2c(=O)n(C)c(=O)c3cc(CCCc4cc5c(=O)n(C)c(=O)c6cc(CC)sc6c5s4)sc3c2s1
InChIInChI=1S/C30H28N2O4S4/c1-5-8-16-12-20-25(38-16)26-22(30(36)32(4)28(20)34)14-18(40-26)10-7-9-17-13-21-24(39-17)23-19(11-15(6-2)37-23)27(33)31(3)29(21)35/h11-14H,5-10H2,1-4H3
InChIKeyMTHPUOGQQUYFEZ-UHFFFAOYSA-N
XLogP6.35
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione with MolForge

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Related Compounds

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6-ethyl-3-(3-oxobutyl)-2-propylthieno[2,3-d]pyrimidin-4-one
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2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
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3-(2-methylpropyl)-6-propylthieno[2,3-d]pyrimidin-4-one
CID 123926331
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
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CID 132606259
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CID 82342162
16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
CID 139204413
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The IUPAC name of 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (CID 159665119) is 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.
What is the SMILES notation for 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The canonical SMILES for 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is CCCc1cc2c(=O)n(C)c(=O)c3cc(CCCc4cc5c(=O)n(C)c(=O)c6cc(CC)sc6c5s4)sc3c2s1.
What is the InChIKey of 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The InChIKey is MTHPUOGQQUYFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S4/c1-5-8-16-12-20-25(38-16)26-22(30(36)32(4)28(20)34)14-18(40-26)10-7-9-17-13-21-24(39-17)23-19(11-15(6-2)37-23)27(33)31(3)29(21)35/h11-14H,5-10H2,1-4H3.
What are the key properties of 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione has a molecular weight of 608.83 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is sourced from PubChem (CID 159665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).