(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H25N3O3S2 — CID 2020252

IUPAC(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C26H25N3O3S2/c1-13(2)10-20-27-28-26(34-20)29-22(16-6-8-17(33-5)9-7-16)21-23(30)18-11-14(3)15(4)12-19(18)32-24(21)25(29)31/h6-9,11-13,22H,10H2,1-5H3/t22-/m0/s1
InChIKeyWPMZYNYCVPMBBG-QFIPXVFZSA-N
MW491.64 g/mol
LogP5.93
Rot. Bonds5

About (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2020252) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2020252
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1
InChIInChI=1S/C26H25N3O3S2/c1-13(2)10-20-27-28-26(34-20)29-22(16-6-8-17(33-5)9-7-16)21-23(30)18-11-14(3)15(4)12-19(18)32-24(21)25(29)31/h6-9,11-13,22H,10H2,1-5H3/t22-/m0/s1
InChIKeyWPMZYNYCVPMBBG-QFIPXVFZSA-N
XLogP5.93
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-hydroxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3277649
7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3408737
(1R)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1401194
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3360999
(1R)-7-chloro-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971201
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3933576
(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819606
6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819801
7-bromo-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819602

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2020252) is (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1.
What is the InChIKey of (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WPMZYNYCVPMBBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-13(2)10-20-27-28-26(34-20)29-22(16-6-8-17(33-5)9-7-16)21-23(30)18-11-14(3)15(4)12-19(18)32-24(21)25(29)31/h6-9,11-13,22H,10H2,1-5H3/t22-/m0/s1.
What are the key properties of (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2020252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).