5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C21H29N5O3S3 — CID 74820954

IUPAC5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C=CCCS)NC1=O
InChIInChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)
InChIKeyCPERKRDUKGURNJ-UHFFFAOYSA-N
MW495.70 g/mol
LogP1.92
Rot. Bonds4

About 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 74820954) has the molecular formula C21H29N5O3S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

Compound Name5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID74820954
Molecular FormulaC21H29N5O3S3
Molecular Weight495.70 g/mol
Exact Mass495.14
IUPAC Name5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C=CCCS)NC1=O
InChIInChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)
InChIKeyCPERKRDUKGURNJ-UHFFFAOYSA-N
XLogP1.92
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5r,8s,11s)-5-Methyl-8-(Propan-2-Yl)-11-[(1e)-4-Sulfanylbut-1-En-1-Yl]-3,17-Dithia-7,10,14,19,20-Pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-Triene-6,9,13-Trione
CID 42612743
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 42612744
(5R,8S,11R)-12,12-difluoro-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 148289288
(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 155518327
S-[(Z)-4-fluoro-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155557977
S-[(E)-4-[(5R,8S,11R)-12,12-difluoro-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155511127
N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 124292075
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione
CID 91667418
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 59179818
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179836
2-methylimino-N-(2-methyl-5-methylidene-8-oxo-3-prop-1-enyl-5lambda4-thia-1-azabicyclo[4.2.0]octan-7-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60055326
2-[[2-Methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]butanediamide
CID 69237363

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 74820954) is 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.
What is the SMILES notation for 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)C1NC(=O)C2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(C=CCCS)NC1=O.
What is the InChIKey of 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is CPERKRDUKGURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29).
What are the key properties of 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 495.70 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 74820954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).