2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide

C27H33N5O5S2 — CID 123462116

IUPAC2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide
SMILES[H]/N=C1\CC(CC)C=Nc2c1nc(Sc1cc3c(cc1-c1occc1CC)OCO3)n2CCS(=O)(=O)NCCC
InChIInChI=1S/C27H33N5O5S2/c1-4-8-30-39(33,34)11-9-32-26-24(20(28)12-17(5-2)15-29-26)31-27(32)38-23-14-22-21(36-16-37-22)13-19(23)25-18(6-3)7-10-35-25/h7,10,13-15,17,28,30H,4-6,8-9,11-12,16H2,1-3H3/b28-20+
InChIKeyYWGGNLWQDZCRJJ-VFCFBJKWSA-N
MW571.73 g/mol
LogP5.41
Rot. Bonds11

About 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide

2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide (PubChem CID 123462116) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide.

Molecular Properties

Compound Name2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide
PubChem CID123462116
Molecular FormulaC27H33N5O5S2
Molecular Weight571.73 g/mol
Exact Mass571.19
IUPAC Name2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide
SMILES[H]/N=C1\CC(CC)C=Nc2c1nc(Sc1cc3c(cc1-c1occc1CC)OCO3)n2CCS(=O)(=O)NCCC
InChIInChI=1S/C27H33N5O5S2/c1-4-8-30-39(33,34)11-9-32-26-24(20(28)12-17(5-2)15-29-26)31-27(32)38-23-14-22-21(36-16-37-22)13-19(23)25-18(6-3)7-10-35-25/h7,10,13-15,17,28,30H,4-6,8-9,11-12,16H2,1-3H3/b28-20+
InChIKeyYWGGNLWQDZCRJJ-VFCFBJKWSA-N
XLogP5.41
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide?
The IUPAC name of 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide (CID 123462116) is 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide.
What is the SMILES notation for 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide?
The canonical SMILES for 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide is [H]/N=C1\CC(CC)C=Nc2c1nc(Sc1cc3c(cc1-c1occc1CC)OCO3)n2CCS(=O)(=O)NCCC.
What is the InChIKey of 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide?
The InChIKey is YWGGNLWQDZCRJJ-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-4-8-30-39(33,34)11-9-32-26-24(20(28)12-17(5-2)15-29-26)31-27(32)38-23-14-22-21(36-16-37-22)13-19(23)25-18(6-3)7-10-35-25/h7,10,13-15,17,28,30H,4-6,8-9,11-12,16H2,1-3H3/b28-20+.
What are the key properties of 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide?
2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide has a molecular weight of 571.73 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-2-[[6-(3-ethylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-8-imino-6,7-dihydroimidazo[4,5-b]azepin-3-yl]-N-propylethanesulfonamide is sourced from PubChem (CID 123462116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).