bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium

C36H30N4O5PS2+ — CID 69000333

IUPACbis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cccc(CO[P+](=O)OCc2cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c2)c1
InChIInChI=1S/C36H29N4O5PS2/c37-29-13-11-25(33-9-3-15-47-33)19-31(29)39-35(41)27-7-1-5-23(17-27)21-44-46(43)45-22-24-6-2-8-28(18-24)36(42)40-32-20-26(12-14-30(32)38)34-10-4-16-48-34/h1-20H,21-22,37-38H2,(H-,39,40,41,42)/p+1
InChIKeyLBBVDMHPQZYPRX-UHFFFAOYSA-O
MW693.77 g/mol
LogP9.20
Rot. Bonds12

About bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium

bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium (PubChem CID 69000333) has the molecular formula C36H30N4O5PS2+ and a molecular weight of 693.77 g/mol. Its IUPAC name is bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium
PubChem CID69000333
Molecular FormulaC36H30N4O5PS2+
Molecular Weight693.77 g/mol
Exact Mass693.14
IUPAC Namebis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cccc(CO[P+](=O)OCc2cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c2)c1
InChIInChI=1S/C36H29N4O5PS2/c37-29-13-11-25(33-9-3-15-47-33)19-31(29)39-35(41)27-7-1-5-23(17-27)21-44-46(43)45-22-24-6-2-8-28(18-24)36(42)40-32-20-26(12-14-30(32)38)34-10-4-16-48-34/h1-20H,21-22,37-38H2,(H-,39,40,41,42)/p+1
InChIKeyLBBVDMHPQZYPRX-UHFFFAOYSA-O
XLogP9.20
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy-oxo-phenylphosphanium
CID 69000270
N-(2-amino-5-thiophen-2-ylphenyl)-3-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzamide
CID 91550414
CID 88928300
CID 88928300
N-(2-amino-5-thiophen-2-ylphenyl)-3-[[methyl(propan-2-yloxy)phosphanyl]methyl]benzamide
CID 143614082
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy-(4-fluorophenyl)-oxophosphanium
CID 69091409
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
CID 88928326
CID 88928326
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
CID 67317267

Frequently Asked Questions

What is the IUPAC name of bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium?
The IUPAC name of bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium (CID 69000333) is bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium is Nc1ccc(-c2cccs2)cc1NC(=O)c1cccc(CO[P+](=O)OCc2cccc(C(=O)Nc3cc(-c4cccs4)ccc3N)c2)c1.
What is the InChIKey of bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium?
The InChIKey is LBBVDMHPQZYPRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H29N4O5PS2/c37-29-13-11-25(33-9-3-15-47-33)19-31(29)39-35(41)27-7-1-5-23(17-27)21-44-46(43)45-22-24-6-2-8-28(18-24)36(42)40-32-20-26(12-14-30(32)38)34-10-4-16-48-34/h1-20H,21-22,37-38H2,(H-,39,40,41,42)/p+1.
What are the key properties of bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium?
bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium has a molecular weight of 693.77 g/mol, XLogP of 9.20, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium is sourced from PubChem (CID 69000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).