1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C18H21ClN2O4S — CID 3722083

IUPAC1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(Cl)s1)NC2(CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H21ClN2O4S/c19-11-7-6-10(26-11)14-12-13(16(23)20-15(12)22)18(21-14,17(24)25)8-9-4-2-1-3-5-9/h6-7,9,12-14,21H,1-5,8H2,(H,24,25)(H,20,22,23)
InChIKeyGBTGTRBSOKKRNQ-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.73
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722083) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722083
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(Cl)s1)NC2(CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H21ClN2O4S/c19-11-7-6-10(26-11)14-12-13(16(23)20-15(12)22)18(21-14,17(24)25)8-9-4-2-1-3-5-9/h6-7,9,12-14,21H,1-5,8H2,(H,24,25)(H,20,22,23)
InChIKeyGBTGTRBSOKKRNQ-UHFFFAOYSA-N
XLogP2.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-ethyl-1-[2-(methylsulfanyl)ethyl]-4,6-dioxo-3-(thiophen-2-YL)-tetrahydropyrrolo[3,4-C]pyrrole-1-carboxylate
CID 3217470
Methyl 5-ethyl-1-methyl-4,6-dioxo-3-(thiophen-2-YL)-tetrahydropyrrolo[3,4-C]pyrrole-1-carboxylate
CID 3217414
5-(2-Chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5073060
3-Benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3720129
3-Benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3720131
1-(5-Chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722085
5-Benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722086
5-Butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722087
1-(5-Chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3722088
1-(5-Chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3723519
5-(3-Chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3723520
5-Tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3723521

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722083) is 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1NC(=O)C2C1C(c1ccc(Cl)s1)NC2(CC1CCCCC1)C(=O)O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GBTGTRBSOKKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c19-11-7-6-10(26-11)14-12-13(16(23)20-15(12)22)18(21-14,17(24)25)8-9-4-2-1-3-5-9/h6-7,9,12-14,21H,1-5,8H2,(H,24,25)(H,20,22,23).
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 396.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3722083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).