2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide

C26H27N5O7S2 — CID 67146002

IUPAC2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1)c1ccccc1Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C26H27N5O7S2/c32-25(20-4-1-2-5-23(20)38-19-6-7-21-18(16-19)8-10-27-21)29-40(35,36)24-17-22(31(33)34)26(39-24)28-9-3-11-30-12-14-37-15-13-30/h1-2,4-8,10,16-17,27-28H,3,9,11-15H2,(H,29,32)
InChIKeyRUEUNVQXYFQTDJ-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.18
Rot. Bonds11

About 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide

2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide (PubChem CID 67146002) has the molecular formula C26H27N5O7S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
PubChem CID67146002
Molecular FormulaC26H27N5O7S2
Molecular Weight585.66 g/mol
Exact Mass585.14
IUPAC Name2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1)c1ccccc1Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C26H27N5O7S2/c32-25(20-4-1-2-5-23(20)38-19-6-7-21-18(16-19)8-10-27-21)29-40(35,36)24-17-22(31(33)34)26(39-24)28-9-3-11-30-12-14-37-15-13-30/h1-2,4-8,10,16-17,27-28H,3,9,11-15H2,(H,29,32)
InChIKeyRUEUNVQXYFQTDJ-UHFFFAOYSA-N
XLogP4.18
TPSA155.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The IUPAC name of 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide (CID 67146002) is 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide.
What is the SMILES notation for 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The canonical SMILES for 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide is O=C(NS(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1)c1ccccc1Oc1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The InChIKey is RUEUNVQXYFQTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O7S2/c32-25(20-4-1-2-5-23(20)38-19-6-7-21-18(16-19)8-10-27-21)29-40(35,36)24-17-22(31(33)34)26(39-24)28-9-3-11-30-12-14-37-15-13-30/h1-2,4-8,10,16-17,27-28H,3,9,11-15H2,(H,29,32).
What are the key properties of 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide has a molecular weight of 585.66 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide is sourced from PubChem (CID 67146002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).