1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C20H18ClN3O3S — CID 78254359

IUPAC1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CCC2OC3=C(C(=O)C2C1)C(c1cccc(Cl)c1)N(c1nncs1)C3=O
InChIInChI=1S/C20H18ClN3O3S/c1-10-5-6-14-13(7-10)17(25)15-16(11-3-2-4-12(21)8-11)24(19(26)18(15)27-14)20-23-22-9-28-20/h2-4,8-10,13-14,16H,5-7H2,1H3
InChIKeyWBOPTIQUJOTESR-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.94
Rot. Bonds2

About 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78254359) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78254359
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC1CCC2OC3=C(C(=O)C2C1)C(c1cccc(Cl)c1)N(c1nncs1)C3=O
InChIInChI=1S/C20H18ClN3O3S/c1-10-5-6-14-13(7-10)17(25)15-16(11-3-2-4-12(21)8-11)24(19(26)18(15)27-14)20-23-22-9-28-20/h2-4,8-10,13-14,16H,5-7H2,1H3
InChIKeyWBOPTIQUJOTESR-UHFFFAOYSA-N
XLogP3.94
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

7-methyl-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74482403
1-(3-chlorophenyl)-7-methyl-2-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255246
1-(3,4-dimethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255569
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254217
7-chloro-1-(3-chlorophenyl)-6-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744708
7-chloro-1-(3-chlorophenyl)-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263732
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254935
1-(4-fluorophenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317045
1-(3-ethoxyphenyl)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78370483
1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256556
1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254101
7-methyl-2-pyridin-2-yl-1-pyridin-3-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78372607

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78254359) is 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC1CCC2OC3=C(C(=O)C2C1)C(c1cccc(Cl)c1)N(c1nncs1)C3=O.
What is the InChIKey of 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WBOPTIQUJOTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-10-5-6-14-13(7-10)17(25)15-16(11-3-2-4-12(21)8-11)24(19(26)18(15)27-14)20-23-22-9-28-20/h2-4,8-10,13-14,16H,5-7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 415.90 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-methyl-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78254359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).