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

C21H14BrN3O4S — CID 42066162

IUPAC(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-4-3-5-12(22)8-11)16-18(26)14-7-6-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m1/s1
InChIKeyVFLRSZUNKZCXSP-QGZVFWFLSA-N
MW484.33 g/mol
LogP4.47
Rot. Bonds3

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

(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 42066162) has the molecular formula C21H14BrN3O4S and a molecular weight of 484.33 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID42066162
Molecular FormulaC21H14BrN3O4S
Molecular Weight484.33 g/mol
Exact Mass482.99
IUPAC Name(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-4-3-5-12(22)8-11)16-18(26)14-7-6-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m1/s1
InChIKeyVFLRSZUNKZCXSP-QGZVFWFLSA-N
XLogP4.47
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(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
7-bromo-1-(3-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704932
(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
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
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
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
1-(3-bromophenyl)-2-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856398
1-(3-bromophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707273
1-(3-bromophenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819736

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(Br)c1.
What is the InChIKey of (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VFLRSZUNKZCXSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-4-3-5-12(22)8-11)16-18(26)14-7-6-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m1/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 484.33 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 42066162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).