1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one

C30H34N2O5S2 — CID 163503467

IUPAC1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cc6c(s5)CCCC6)C4)ccc1c23
InChIInChI=1S/C30H34N2O5S2/c1-37-16-6-15-32-25-13-12-20(23-9-4-10-24(29(23)25)30(32)34)17-26(33)22-8-5-14-31(19-22)39(35,36)28-18-21-7-2-3-11-27(21)38-28/h4,9-10,12-13,18,22H,2-3,5-8,11,14-17,19H2,1H3
InChIKeySJBWUAWJEWDSAU-UHFFFAOYSA-N
MW566.75 g/mol
LogP4.99
Rot. Bonds9

About 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one

1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one (PubChem CID 163503467) has the molecular formula C30H34N2O5S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one
PubChem CID163503467
Molecular FormulaC30H34N2O5S2
Molecular Weight566.75 g/mol
Exact Mass566.19
IUPAC Name1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cc6c(s5)CCCC6)C4)ccc1c23
InChIInChI=1S/C30H34N2O5S2/c1-37-16-6-15-32-25-13-12-20(23-9-4-10-24(29(23)25)30(32)34)17-26(33)22-8-5-14-31(19-22)39(35,36)28-18-21-7-2-3-11-27(21)38-28/h4,9-10,12-13,18,22H,2-3,5-8,11,14-17,19H2,1H3
InChIKeySJBWUAWJEWDSAU-UHFFFAOYSA-N
XLogP4.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one?
The IUPAC name of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one (CID 163503467) is 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cc6c(s5)CCCC6)C4)ccc1c23.
What is the InChIKey of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one?
The InChIKey is SJBWUAWJEWDSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S2/c1-37-16-6-15-32-25-13-12-20(23-9-4-10-24(29(23)25)30(32)34)17-26(33)22-8-5-14-31(19-22)39(35,36)28-18-21-7-2-3-11-27(21)38-28/h4,9-10,12-13,18,22H,2-3,5-8,11,14-17,19H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one?
1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one has a molecular weight of 566.75 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 163503467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).