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

C21H14BrN3O4S — CID 40986325

IUPAC(1S)-1-(4-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]3c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-3-5-12(22)6-4-11)16-18(26)14-8-7-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyXQRKVHIAYUEWKH-KRWDZBQOSA-N
MW484.33 g/mol
LogP4.47
Rot. Bonds3

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

(1S)-1-(4-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40986325) has the molecular formula C21H14BrN3O4S and a molecular weight of 484.33 g/mol. Its IUPAC name is (1S)-1-(4-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(1S)-1-(4-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40986325
Molecular FormulaC21H14BrN3O4S
Molecular Weight484.33 g/mol
Exact Mass482.99
IUPAC Name(1S)-1-(4-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]3c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-3-5-12(22)6-4-11)16-18(26)14-8-7-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m0/s1
InChIKeyXQRKVHIAYUEWKH-KRWDZBQOSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
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
7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704977
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
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
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-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 (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) is (1S)-1-(4-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 (1S)-1-(4-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 (1S)-1-(4-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]3c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XQRKVHIAYUEWKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14BrN3O4S/c1-10-23-24-21(30-10)25-17(11-3-5-12(22)6-4-11)16-18(26)14-8-7-13(28-2)9-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-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 (1S)-1-(4-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 40986325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).