(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate

C23H25N3O8S — CID 90323546

IUPAC(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O8S/c1-2-3-5-20(27)25-16-9-12-18(19(14-16)34-21(28)6-4-13-32-26(30)31)23(29)33-17-10-7-15(8-11-17)22(24)35/h7-12,14H,2-6,13H2,1H3,(H2,24,35)(H,25,27)
InChIKeyXFRFTXWIIVCPPK-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.56
Rot. Bonds13

About (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate

(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate (PubChem CID 90323546) has the molecular formula C23H25N3O8S and a molecular weight of 503.53 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
PubChem CID90323546
Molecular FormulaC23H25N3O8S
Molecular Weight503.53 g/mol
Exact Mass503.14
IUPAC Name(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O8S/c1-2-3-5-20(27)25-16-9-12-18(19(14-16)34-21(28)6-4-13-32-26(30)31)23(29)33-17-10-7-15(8-11-17)22(24)35/h7-12,14H,2-6,13H2,1H3,(H2,24,35)(H,25,27)
InChIKeyXFRFTXWIIVCPPK-UHFFFAOYSA-N
XLogP3.56
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403
(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
CID 90323436
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 160562512
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
CID 158273100
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
CID 90323330
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
CID 144534370

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate (CID 90323546) is (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate is CCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate?
The InChIKey is XFRFTXWIIVCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O8S/c1-2-3-5-20(27)25-16-9-12-18(19(14-16)34-21(28)6-4-13-32-26(30)31)23(29)33-17-10-7-15(8-11-17)22(24)35/h7-12,14H,2-6,13H2,1H3,(H2,24,35)(H,25,27).
What are the key properties of (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate?
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate has a molecular weight of 503.53 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate is sourced from PubChem (CID 90323546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).