(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H18ClN3O4S — CID 2004774

IUPAC(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-3-9-30-15-6-4-5-13(10-15)19-18-20(28)16-11-14(24)7-8-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-8,10-11,19H,3,9H2,1-2H3/t19-/m1/s1
InChIKeyHFDMKFXIABCIDY-LJQANCHMSA-N
MW467.93 g/mol
LogP5.14
Rot. Bonds5

About (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2004774) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2004774
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-3-9-30-15-6-4-5-13(10-15)19-18-20(28)16-11-14(24)7-8-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-8,10-11,19H,3,9H2,1-2H3/t19-/m1/s1
InChIKeyHFDMKFXIABCIDY-LJQANCHMSA-N
XLogP5.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704891
7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3417693
(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-propoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3740390
(1S)-7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015929
7-chloro-1-(3-pentoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819423
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704894
7-chloro-1-(3-prop-2-enoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819419
(1R)-7-chloro-1-(3-ethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2006447
2-(3-bromophenyl)-7-chloro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853585
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

Frequently Asked Questions

What is the IUPAC name of (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1.
What is the InChIKey of (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HFDMKFXIABCIDY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-3-9-30-15-6-4-5-13(10-15)19-18-20(28)16-11-14(24)7-8-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-8,10-11,19H,3,9H2,1-2H3/t19-/m1/s1.
What are the key properties of (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).