(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C13H17ClN2OS — CID 80642610

IUPAC(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1sccc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-13(2)9-6-15-5-8(9)7-16(13)12(17)11-10(14)3-4-18-11/h3-4,8-9,15H,5-7H2,1-2H3
InChIKeyUTBRIGTWASZHRY-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.47
Rot. Bonds1

About (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 80642610) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID80642610
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1sccc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-13(2)9-6-15-5-8(9)7-16(13)12(17)11-10(14)3-4-18-11/h3-4,8-9,15H,5-7H2,1-2H3
InChIKeyUTBRIGTWASZHRY-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 80642610) is (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1(C)C2CNCC2CN1C(=O)c1sccc1Cl.
What is the InChIKey of (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is UTBRIGTWASZHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-13(2)9-6-15-5-8(9)7-16(13)12(17)11-10(14)3-4-18-11/h3-4,8-9,15H,5-7H2,1-2H3.
What are the key properties of (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 284.81 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 80642610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).