methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate

C17H15ClN2O6S — CID 9084177

IUPACmethyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCS1
InChIInChI=1S/C17H15ClN2O6S/c1-25-17(22)15-9-19(6-7-27-15)16(21)14-5-4-13(26-14)11-3-2-10(20(23)24)8-12(11)18/h2-5,8,15H,6-7,9H2,1H3/t15-/m1/s1
InChIKeySKRYRSVSUVUAER-OAHLLOKOSA-N
MW410.84 g/mol
LogP3.24
Rot. Bonds4

About methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate (PubChem CID 9084177) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate
PubChem CID9084177
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Namemethyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCS1
InChIInChI=1S/C17H15ClN2O6S/c1-25-17(22)15-9-19(6-7-27-15)16(21)14-5-4-13(26-14)11-3-2-10(20(23)24)8-12(11)18/h2-5,8,15H,6-7,9H2,1H3/t15-/m1/s1
InChIKeySKRYRSVSUVUAER-OAHLLOKOSA-N
XLogP3.24
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[5-(2-chloro-4-nitrophenyl)furan-2-yl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8949689
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068
methyl (2S)-4-[2-(4-nitrobenzoyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 9008292
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide
CID 95776761
5-(2-chloro-4-nitrophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]furan-2-carboxamide
CID 51936855
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 100804507

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate (CID 9084177) is methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CCS1.
What is the InChIKey of methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate?
The InChIKey is SKRYRSVSUVUAER-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-25-17(22)15-9-19(6-7-27-15)16(21)14-5-4-13(26-14)11-3-2-10(20(23)24)8-12(11)18/h2-5,8,15H,6-7,9H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate has a molecular weight of 410.84 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).