6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole

C21H20N2O5S2 — CID 174889784

IUPAC6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole
SMILESCCOC(=O)c1ccc(CN(c2ccc3c4c(cccc24)C(=O)N3CC)S(=O)O)s1
InChIInChI=1S/C21H20N2O5S2/c1-3-22-17-10-9-16(14-6-5-7-15(19(14)17)20(22)24)23(30(26)27)12-13-8-11-18(29-13)21(25)28-4-2/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyLGODYJBQZXEDLC-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.20
Rot. Bonds7

About 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole

6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole (PubChem CID 174889784) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole.

Molecular Properties

Compound Name6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole
PubChem CID174889784
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole
SMILESCCOC(=O)c1ccc(CN(c2ccc3c4c(cccc24)C(=O)N3CC)S(=O)O)s1
InChIInChI=1S/C21H20N2O5S2/c1-3-22-17-10-9-16(14-6-5-7-15(19(14)17)20(22)24)23(30(26)27)12-13-8-11-18(29-13)21(25)28-4-2/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyLGODYJBQZXEDLC-UHFFFAOYSA-N
XLogP4.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole?
The IUPAC name of 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole (CID 174889784) is 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole.
What is the SMILES notation for 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole?
The canonical SMILES for 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole is CCOC(=O)c1ccc(CN(c2ccc3c4c(cccc24)C(=O)N3CC)S(=O)O)s1.
What is the InChIKey of 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole?
The InChIKey is LGODYJBQZXEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-22-17-10-9-16(14-6-5-7-15(19(14)17)20(22)24)23(30(26)27)12-13-8-11-18(29-13)21(25)28-4-2/h5-11H,3-4,12H2,1-2H3,(H,26,27).
What are the key properties of 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole?
6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole has a molecular weight of 444.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethoxycarbonylthiophen-2-yl)methyl-sulfinoamino]-1-ethyl-2-oxobenzo[cd]indole is sourced from PubChem (CID 174889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).