(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one

C29H31NO3S — CID 133065130

IUPAC(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one
SMILESCCCCCCc1cc(C(=O)/C=C/c2scc3c2OCCO3)cc2c3ccccc3n(CC)c12
InChIInChI=1S/C29H31NO3S/c1-3-5-6-7-10-20-17-21(18-23-22-11-8-9-12-24(22)30(4-2)28(20)23)25(31)13-14-27-29-26(19-34-27)32-15-16-33-29/h8-9,11-14,17-19H,3-7,10,15-16H2,1-2H3/b14-13+
InChIKeyIAQRCTIORCJPJA-BUHFOSPRSA-N
MW473.64 g/mol
LogP7.67
Rot. Bonds9

About (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one

(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one (PubChem CID 133065130) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one
PubChem CID133065130
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one
SMILESCCCCCCc1cc(C(=O)/C=C/c2scc3c2OCCO3)cc2c3ccccc3n(CC)c12
InChIInChI=1S/C29H31NO3S/c1-3-5-6-7-10-20-17-21(18-23-22-11-8-9-12-24(22)30(4-2)28(20)23)25(31)13-14-27-29-26(19-34-27)32-15-16-33-29/h8-9,11-14,17-19H,3-7,10,15-16H2,1-2H3/b14-13+
InChIKeyIAQRCTIORCJPJA-BUHFOSPRSA-N
XLogP7.67
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{1-[2-(2-methoxyphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
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[1-(2-phenoxyethyl)-1H-indol-3-yl](thiophen-2-yl)methanone
CID 965825
N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 70709973
3,6-bis(2-(3,4-ethylenedioxy)thienyl)-N-methylcarbazole
CID 66617260
[(E)-[[9-ethyl-6-[2-fluoro-4-(thiophen-2-ylmethoxy)benzoyl]carbazol-3-yl]-phenylmethylidene]amino] acetate
CID 89322408
[(Z)-[[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124167910
[(Z)-[[9-(2-ethoxyethyl)-6-(thiophene-2-carbonyl)carbazol-3-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 124168202
[[1-[9-Ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate
CID 161402104
2-(3,6-Bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9h-carbazole-9-yl) ethyl methacrylate
CID 102525071
3-Acetyl-9-[6-(4-methoxyphenoxy)hexyl]-9h-carbazole
CID 129747945
1-{4-[2,5-Di(2-thienyl)pyrrol-1-yl]phenyl}-3-(3,4-ethylenedioxythiophen-2-yl)prop-2-en-1-one
CID 129761722

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one (CID 133065130) is (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one is CCCCCCc1cc(C(=O)/C=C/c2scc3c2OCCO3)cc2c3ccccc3n(CC)c12.
What is the InChIKey of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one?
The InChIKey is IAQRCTIORCJPJA-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-3-5-6-7-10-20-17-21(18-23-22-11-8-9-12-24(22)30(4-2)28(20)23)25(31)13-14-27-29-26(19-34-27)32-15-16-33-29/h8-9,11-14,17-19H,3-7,10,15-16H2,1-2H3/b14-13+.
What are the key properties of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one?
(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one has a molecular weight of 473.64 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(9-ethyl-1-hexylcarbazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 133065130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).