(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H14ClN3O4S — CID 2006447

IUPAC(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1
InChIInChI=1S/C21H14ClN3O4S/c1-2-28-13-5-3-4-11(8-13)17-16-18(26)14-9-12(22)6-7-15(14)29-19(16)20(27)25(17)21-24-23-10-30-21/h3-10,17H,2H2,1H3/t17-/m1/s1
InChIKeySCLOFAGNTUVPIH-QGZVFWFLSA-N
MW439.88 g/mol
LogP4.45
Rot. Bonds4

About (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2006447) has the molecular formula C21H14ClN3O4S and a molecular weight of 439.88 g/mol. Its IUPAC name is (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2006447
Molecular FormulaC21H14ClN3O4S
Molecular Weight439.88 g/mol
Exact Mass439.04
IUPAC Name(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1
InChIInChI=1S/C21H14ClN3O4S/c1-2-28-13-5-3-4-11(8-13)17-16-18(26)14-9-12(22)6-7-15(14)29-19(16)20(27)25(17)21-24-23-10-30-21/h3-10,17H,2H2,1H3/t17-/m1/s1
InChIKeySCLOFAGNTUVPIH-QGZVFWFLSA-N
XLogP4.45
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-7-chloro-1-(3-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035946
7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706915
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707024
7-chloro-1-(3-ethoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708932
7-chloro-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3662288
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706922
7-chloro-1-(4-pentoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706911
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3807454
7-chloro-1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853628
7-chloro-1-(3-propoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3740390
(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004774
7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3314962

Frequently Asked Questions

What is the IUPAC name of (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2006447) is (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1.
What is the InChIKey of (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SCLOFAGNTUVPIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H14ClN3O4S/c1-2-28-13-5-3-4-11(8-13)17-16-18(26)14-9-12(22)6-7-15(14)29-19(16)20(27)25(17)21-24-23-10-30-21/h3-10,17H,2H2,1H3/t17-/m1/s1.
What are the key properties of (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 439.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2006447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).