2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile

C18H17ClN2O3S — CID 7381114

IUPAC2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
SMILESCC1(C)Cc2c(sc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1
InChIInChI=1S/C18H17ClN2O3S/c1-18(2)6-12-13(7-20)17(25-14(12)8-24-18)21-15(22)10-4-3-9(19)5-11(10)16(21)23/h3,10-11H,4-6,8H2,1-2H3/t10-,11-/m1/s1
InChIKeyMTJOQIVGYKHLFQ-GHMZBOCLSA-N
MW376.87 g/mol
LogP3.49
Rot. Bonds1

About 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile

2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile (PubChem CID 7381114) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
PubChem CID7381114
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
SMILESCC1(C)Cc2c(sc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1
InChIInChI=1S/C18H17ClN2O3S/c1-18(2)6-12-13(7-20)17(25-14(12)8-24-18)21-15(22)10-4-3-9(19)5-11(10)16(21)23/h3,10-11H,4-6,8H2,1-2H3/t10-,11-/m1/s1
InChIKeyMTJOQIVGYKHLFQ-GHMZBOCLSA-N
XLogP3.49
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The IUPAC name of 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile (CID 7381114) is 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The canonical SMILES for 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile is CC1(C)Cc2c(sc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1.
What is the InChIKey of 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
The InChIKey is MTJOQIVGYKHLFQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-18(2)6-12-13(7-20)17(25-14(12)8-24-18)21-15(22)10-4-3-9(19)5-11(10)16(21)23/h3,10-11H,4-6,8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile?
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile has a molecular weight of 376.87 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile is sourced from PubChem (CID 7381114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).