dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H27NO6S — CID 98398836

IUPACdimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](c1cccs1)C2
InChIInChI=1S/C26H27NO6S/c1-5-33-18-10-7-6-9-15(18)21-20(25(29)31-3)14(2)27-17-13-16(19-11-8-12-34-19)22(26(30)32-4)24(28)23(17)21/h6-12,16,21-22,27H,5,13H2,1-4H3/t16-,21+,22+/m0/s1
InChIKeyNWHQRVOUICCRFL-KNXBSLHKSA-N
MW481.57 g/mol
LogP4.08
Rot. Bonds6

About dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98398836) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID98398836
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Namedimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](c1cccs1)C2
InChIInChI=1S/C26H27NO6S/c1-5-33-18-10-7-6-9-15(18)21-20(25(29)31-3)14(2)27-17-13-16(19-11-8-12-34-19)22(26(30)32-4)24(28)23(17)21/h6-12,16,21-22,27H,5,13H2,1-4H3/t16-,21+,22+/m0/s1
InChIKeyNWHQRVOUICCRFL-KNXBSLHKSA-N
XLogP4.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (4S,6R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99984107
dimethyl (4S,6R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558526
dimethyl (4S,6S,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708511
6-O-methyl 3-O-propan-2-yl 4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322615
dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 23861224
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273480
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465
diethyl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3833230
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98398836) is dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](c1cccs1)C2.
What is the InChIKey of dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is NWHQRVOUICCRFL-KNXBSLHKSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-5-33-18-10-7-6-9-15(18)21-20(25(29)31-3)14(2)27-17-13-16(19-11-8-12-34-19)22(26(30)32-4)24(28)23(17)21/h6-12,16,21-22,27H,5,13H2,1-4H3/t16-,21+,22+/m0/s1.
What are the key properties of dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 481.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98398836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).