(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C23H20ClNO6S — CID 125428128

IUPAC(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccsc1)C2=O
InChIInChI=1S/C23H20ClNO6S/c1-10-6-13-17(12(7-16(26)25-13)11-4-5-32-9-11)21(27)23(10)22(28)18-14(29-2)8-15(30-3)19(24)20(18)31-23/h4-5,8-10,12H,6-7H2,1-3H3,(H,25,26)/t10-,12+,23+/m1/s1
InChIKeyWLSUPAILDAYICY-YHBNFXLMSA-N
MW473.93 g/mol
LogP3.90
Rot. Bonds3

About (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125428128) has the molecular formula C23H20ClNO6S and a molecular weight of 473.93 g/mol. Its IUPAC name is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

Compound Name(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
PubChem CID125428128
Molecular FormulaC23H20ClNO6S
Molecular Weight473.93 g/mol
Exact Mass473.07
IUPAC Name(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccsc1)C2=O
InChIInChI=1S/C23H20ClNO6S/c1-10-6-13-17(12(7-16(26)25-13)11-4-5-32-9-11)21(27)23(10)22(28)18-14(29-2)8-15(30-3)19(24)20(18)31-23/h4-5,8-10,12H,6-7H2,1-3H3,(H,25,26)/t10-,12+,23+/m1/s1
InChIKeyWLSUPAILDAYICY-YHBNFXLMSA-N
XLogP3.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-4'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163086170
(2S,4'R,7'R)-7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428063
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125427870
7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163053814
(2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428820
7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163037971
7-chloro-4,6-dimethoxy-4'-(4-methoxynaphthalen-1-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163092637
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125430383
7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163013020
(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428035
7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163065318
(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125429711

Frequently Asked Questions

What is the IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125428128) is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.
What is the SMILES notation for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The canonical SMILES for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccsc1)C2=O.
What is the InChIKey of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The InChIKey is WLSUPAILDAYICY-YHBNFXLMSA-N. The full InChI is InChI=1S/C23H20ClNO6S/c1-10-6-13-17(12(7-16(26)25-13)11-4-5-32-9-11)21(27)23(10)22(28)18-14(29-2)8-15(30-3)19(24)20(18)31-23/h4-5,8-10,12H,6-7H2,1-3H3,(H,25,26)/t10-,12+,23+/m1/s1.
What are the key properties of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 473.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125428128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).