N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide

C27H21N5O8S — CID 4278661

IUPACN-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H21N5O8S/c1-2-39-24-14-17(9-11-23(24)40-22-12-10-18(31(35)36)15-21(22)32(37)38)16-28-30-26(33)19-6-3-4-7-20(19)29-27(34)25-8-5-13-41-25/h3-16H,2H2,1H3,(H,29,34)(H,30,33)
InChIKeyWVXGQQPFMIUHHT-UHFFFAOYSA-N
MW575.56 g/mol
LogP5.77
Rot. Bonds11

About N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 4278661) has the molecular formula C27H21N5O8S and a molecular weight of 575.56 g/mol. Its IUPAC name is N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID4278661
Molecular FormulaC27H21N5O8S
Molecular Weight575.56 g/mol
Exact Mass575.11
IUPAC NameN-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H21N5O8S/c1-2-39-24-14-17(9-11-23(24)40-22-12-10-18(31(35)36)15-21(22)32(37)38)16-28-30-26(33)19-6-3-4-7-20(19)29-27(34)25-8-5-13-41-25/h3-16H,2H2,1H3,(H,29,34)(H,30,33)
InChIKeyWVXGQQPFMIUHHT-UHFFFAOYSA-N
XLogP5.77
TPSA175.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657887
N-[2-[[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 126162166
N-[2-[[(4-ethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 1284873
N-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-(2-methylanilino)acetamide
CID 5131261
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 4176565
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
N-[2-[[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 94831805
N-(2,4-dimethoxyphenyl)-N'-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]oxamide
CID 3439234
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide
CID 4296011
[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 19577649
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide (CID 4278661) is N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide is CCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2cccs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is WVXGQQPFMIUHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O8S/c1-2-39-24-14-17(9-11-23(24)40-22-12-10-18(31(35)36)15-21(22)32(37)38)16-28-30-26(33)19-6-3-4-7-20(19)29-27(34)25-8-5-13-41-25/h3-16H,2H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 575.56 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4278661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).