2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate

C30H25NO6S2 — CID 102525071

IUPAC2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21
InChIInChI=1S/C30H25NO6S2/c1-17(2)30(32)37-8-7-31-22-5-3-18(28-26-24(15-38-28)33-9-11-35-26)13-20(22)21-14-19(4-6-23(21)31)29-27-25(16-39-29)34-10-12-36-27/h3-6,13-16H,1,7-12H2,2H3
InChIKeyFMDMDQBOQZFHQX-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.91
Rot. Bonds6

About 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate

2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate (PubChem CID 102525071) has the molecular formula C30H25NO6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate
PubChem CID102525071
Molecular FormulaC30H25NO6S2
Molecular Weight559.67 g/mol
Exact Mass559.11
IUPAC Name2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21
InChIInChI=1S/C30H25NO6S2/c1-17(2)30(32)37-8-7-31-22-5-3-18(28-26-24(15-38-28)33-9-11-35-26)13-20(22)21-14-19(4-6-23(21)31)29-27-25(16-39-29)34-10-12-36-27/h3-6,13-16H,1,7-12H2,2H3
InChIKeyFMDMDQBOQZFHQX-UHFFFAOYSA-N
XLogP6.91
TPSA68.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate (CID 102525071) is 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21.
What is the InChIKey of 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is FMDMDQBOQZFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6S2/c1-17(2)30(32)37-8-7-31-22-5-3-18(28-26-24(15-38-28)33-9-11-35-26)13-20(22)21-14-19(4-6-23(21)31)29-27-25(16-39-29)34-10-12-36-27/h3-6,13-16H,1,7-12H2,2H3.
What are the key properties of 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate?
2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 559.67 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)carbazol-9-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).