(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H17N3O5S — CID 41029567

IUPAC(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C22H17N3O5S/c1-11-23-24-22(31-11)25-18(12-4-6-13(28-2)7-5-12)17-19(26)15-9-8-14(29-3)10-16(15)30-20(17)21(25)27/h4-10,18H,1-3H3/t18-/m0/s1
InChIKeyMGEBWTKKCVQFLO-SFHVURJKSA-N
MW435.46 g/mol
LogP3.72
Rot. Bonds4

About (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41029567) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID41029567
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C22H17N3O5S/c1-11-23-24-22(31-11)25-18(12-4-6-13(28-2)7-5-12)17-19(26)15-9-8-14(29-3)10-16(15)30-20(17)21(25)27/h4-10,18H,1-3H3/t18-/m0/s1
InChIKeyMGEBWTKKCVQFLO-SFHVURJKSA-N
XLogP3.72
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-1-(4-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40986325
(1R)-1-(4-fluorophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 92946409
(1S)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40817682
(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066162
1-(3,4-dichlorophenyl)-6-ethoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472719
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methoxy-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472407
1-(3-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4257443
(1R)-1-(3-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2017873
1-(4-hydroxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704993
7-bromo-1-(4-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704936
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
(1R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236922

Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41029567) is (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MGEBWTKKCVQFLO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-11-23-24-22(31-11)25-18(12-4-6-13(28-2)7-5-12)17-19(26)15-9-8-14(29-3)10-16(15)30-20(17)21(25)27/h4-10,18H,1-3H3/t18-/m0/s1.
What are the key properties of (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41029567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).