(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one

C18H17ClN2OS — CID 164853640

IUPAC(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2
InChIInChI=1S/C18H17ClN2OS/c1-10-8-18(12-4-3-5-13(19)15(10)12)7-6-11-14(9-18)20-17(23-2)21-16(11)22/h3-5,8H,6-7,9H2,1-2H3,(H,20,21,22)/t18-/m1/s1
InChIKeyUXPJVWMCSFOLCS-GOSISDBHSA-N
MW344.87 g/mol
LogP3.99
Rot. Bonds1

About (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one

(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one (PubChem CID 164853640) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one.

Molecular Properties

Compound Name(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one
PubChem CID164853640
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2
InChIInChI=1S/C18H17ClN2OS/c1-10-8-18(12-4-3-5-13(19)15(10)12)7-6-11-14(9-18)20-17(23-2)21-16(11)22/h3-5,8H,6-7,9H2,1-2H3,(H,20,21,22)/t18-/m1/s1
InChIKeyUXPJVWMCSFOLCS-GOSISDBHSA-N
XLogP3.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one?
The IUPAC name of (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one (CID 164853640) is (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one.
What is the SMILES notation for (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one?
The canonical SMILES for (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one is CSc1nc2c(c(=O)[nH]1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2.
What is the InChIKey of (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one?
The InChIKey is UXPJVWMCSFOLCS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-10-8-18(12-4-3-5-13(19)15(10)12)7-6-11-14(9-18)20-17(23-2)21-16(11)22/h3-5,8H,6-7,9H2,1-2H3,(H,20,21,22)/t18-/m1/s1.
What are the key properties of (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one?
(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one has a molecular weight of 344.87 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[3,5,6,8-tetrahydroquinazoline-7,1'-indene]-4-one is sourced from PubChem (CID 164853640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).