ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate

C17H13N3O6S — CID 17379742

IUPACethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1sccc1C(=O)OCC
InChIInChI=1S/C17H13N3O6S/c1-2-25-17(22)11-5-6-27-16(11)19-15(21)12-8-9-7-10(20(23)24)3-4-13(9)26-14(12)18/h3-8,18H,2H2,1H3,(H,19,21)/b18-14-
InChIKeyPATRRWGKOIETJH-JXAWBTAJSA-N
MW387.37 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate

ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 17379742) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID17379742
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Nameethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1sccc1C(=O)OCC
InChIInChI=1S/C17H13N3O6S/c1-2-25-17(22)11-5-6-27-16(11)19-15(21)12-8-9-7-10(20(23)24)3-4-13(9)26-14(12)18/h3-8,18H,2H2,1H3,(H,19,21)/b18-14-
InChIKeyPATRRWGKOIETJH-JXAWBTAJSA-N
XLogP3.31
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
CID 19574015
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17281895
1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
CID 19288930
2-imino-6-nitrochromene-3-carbothioamide
CID 5365432
ethyl 2-(1-benzofuran-2-carbonylamino)thiophene-3-carboxylate
CID 8718221
propan-2-yl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]thiophene-3-carboxylate
CID 19289072
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
CID 174985486
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate (CID 17379742) is ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate is [H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1sccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is PATRRWGKOIETJH-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-2-25-17(22)11-5-6-27-16(11)19-15(21)12-8-9-7-10(20(23)24)3-4-13(9)26-14(12)18/h3-8,18H,2H2,1H3,(H,19,21)/b18-14-.
What are the key properties of ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate?
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 387.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17379742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).