(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C23H17ClN2O4S — CID 51721416

IUPAC(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCc1cccc2c1N(C)C(=O)[C@]21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O4S/c1-11-6-5-8-13-18(11)26(2)22(30)23(13)10-15(27)25-17-16(12-7-3-4-9-14(12)24)19(21(28)29)31-20(17)23/h3-9H,10H2,1-2H3,(H,25,27)(H,28,29)/t23-/m1/s1
InChIKeyCPZMTYGXMWFRGJ-HSZRJFAPSA-N
MW452.92 g/mol
LogP4.68
Rot. Bonds2

About (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 51721416) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID51721416
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCc1cccc2c1N(C)C(=O)[C@]21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O4S/c1-11-6-5-8-13-18(11)26(2)22(30)23(13)10-15(27)25-17-16(12-7-3-4-9-14(12)24)19(21(28)29)31-20(17)23/h3-9H,10H2,1-2H3,(H,25,27)(H,28,29)/t23-/m1/s1
InChIKeyCPZMTYGXMWFRGJ-HSZRJFAPSA-N
XLogP4.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 51721416) is (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is Cc1cccc2c1N(C)C(=O)[C@]21CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1Cl.
What is the InChIKey of (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is CPZMTYGXMWFRGJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-11-6-5-8-13-18(11)26(2)22(30)23(13)10-15(27)25-17-16(12-7-3-4-9-14(12)24)19(21(28)29)31-20(17)23/h3-9H,10H2,1-2H3,(H,25,27)(H,28,29)/t23-/m1/s1.
What are the key properties of (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 452.92 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 51721416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).