2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid

C20H22N2O3S — CID 120520610

IUPAC2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1ccc2nc(C3CC3)cc(C(=O)N3CCSCC3CC(=O)O)c2c1
InChIInChI=1S/C20H22N2O3S/c1-12-2-5-17-15(8-12)16(10-18(21-17)13-3-4-13)20(25)22-6-7-26-11-14(22)9-19(23)24/h2,5,8,10,13-14H,3-4,6-7,9,11H2,1H3,(H,23,24)
InChIKeyIEVGMLYAEAMNBU-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.45
Rot. Bonds4

About 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 120520610) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID120520610
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1ccc2nc(C3CC3)cc(C(=O)N3CCSCC3CC(=O)O)c2c1
InChIInChI=1S/C20H22N2O3S/c1-12-2-5-17-15(8-12)16(10-18(21-17)13-3-4-13)20(25)22-6-7-26-11-14(22)9-19(23)24/h2,5,8,10,13-14H,3-4,6-7,9,11H2,1H3,(H,23,24)
InChIKeyIEVGMLYAEAMNBU-UHFFFAOYSA-N
XLogP3.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid (CID 120520610) is 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid is Cc1ccc2nc(C3CC3)cc(C(=O)N3CCSCC3CC(=O)O)c2c1.
What is the InChIKey of 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is IEVGMLYAEAMNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-2-5-17-15(8-12)16(10-18(21-17)13-3-4-13)20(25)22-6-7-26-11-14(22)9-19(23)24/h2,5,8,10,13-14H,3-4,6-7,9,11H2,1H3,(H,23,24).
What are the key properties of 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 370.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopropyl-6-methylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).