(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

C24H20ClN3O5S — CID 2015929

IUPAC(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
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C24H20ClN3O5S/c1-4-9-32-17-7-5-13(10-18(17)31-3)20-19-21(29)15-11-14(25)6-8-16(15)33-22(19)23(30)28(20)24-27-26-12(2)34-24/h5-8,10-11,20H,4,9H2,1-3H3/t20-/m0/s1
InChIKeyUTFTWFJHOLDULU-FQEVSTJZSA-N
MW497.96 g/mol
LogP5.15
Rot. Bonds6

About (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

(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 (PubChem CID 2015929) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2015929
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name(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
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C24H20ClN3O5S/c1-4-9-32-17-7-5-13(10-18(17)31-3)20-19-21(29)15-11-14(25)6-8-16(15)33-22(19)23(30)28(20)24-27-26-12(2)34-24/h5-8,10-11,20H,4,9H2,1-3H3/t20-/m0/s1
InChIKeyUTFTWFJHOLDULU-FQEVSTJZSA-N
XLogP5.15
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3314962
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
(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
1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706910
(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011618
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
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2067920
7-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4898474
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
(1R)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000033
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000032

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC.
What is the InChIKey of (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?
The InChIKey is UTFTWFJHOLDULU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-4-9-32-17-7-5-13(10-18(17)31-3)20-19-21(29)15-11-14(25)6-8-16(15)33-22(19)23(30)28(20)24-27-26-12(2)34-24/h5-8,10-11,20H,4,9H2,1-3H3/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.96 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2015929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).