(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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

C18H22N4O4S3 — CID 53258555

IUPAC(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC2=O
InChIInChI=1S/C18H22N4O4S3/c1-18-10-29-16(22-18)12-9-28-14(21-12)7-19-13(23)6-11(4-2-3-5-27)26-15(24)8-20-17(18)25/h2,4,9,11,27H,3,5-8,10H2,1H3,(H,19,23)(H,20,25)/b4-2+/t11-,18+/m1/s1
InChIKeyAFSJJSQBGQDPSE-XHBAHQFPSA-N
MW454.60 g/mol
LogP1.32
Rot. Bonds3

About (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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

(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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 (PubChem CID 53258555) has the molecular formula C18H22N4O4S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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.

Molecular Properties

Compound Name(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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
PubChem CID53258555
Molecular FormulaC18H22N4O4S3
Molecular Weight454.60 g/mol
Exact Mass454.08
IUPAC Name(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC2=O
InChIInChI=1S/C18H22N4O4S3/c1-18-10-29-16(22-18)12-9-28-14(21-12)7-19-13(23)6-11(4-2-3-5-27)26-15(24)8-20-17(18)25/h2,4,9,11,27H,3,5-8,10H2,1H3,(H,19,23)(H,20,25)/b4-2+/t11-,18+/m1/s1
InChIKeyAFSJJSQBGQDPSE-XHBAHQFPSA-N
XLogP1.32
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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?
The IUPAC name of (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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 53258555) is (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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.
What is the SMILES notation for (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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?
The canonical SMILES for (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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 is C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC2=O.
What is the InChIKey of (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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?
The InChIKey is AFSJJSQBGQDPSE-XHBAHQFPSA-N. The full InChI is InChI=1S/C18H22N4O4S3/c1-18-10-29-16(22-18)12-9-28-14(21-12)7-19-13(23)6-11(4-2-3-5-27)26-15(24)8-20-17(18)25/h2,4,9,11,27H,3,5-8,10H2,1H3,(H,19,23)(H,20,25)/b4-2+/t11-,18+/m1/s1.
What are the key properties of (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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?
(5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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 has a molecular weight of 454.60 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-5-methyl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-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 is sourced from PubChem (CID 53258555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).