6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

C23H23ClN6O2S — CID 122637496

About 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one

6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 122637496) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
• PubChem CID: 122637496
• Molecular Formula: C23H23ClN6O2S
• Molecular Weight: 483.00 g/mol
• Exact Mass: 482.13
• IUPAC Name: 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one
• SMILES: C[C@H](Nc1ncc(-n2nncc2C2CC2)s1)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O
• InChI: InChI=1S/C23H23ClN6O2S/c1-12(27-23-25-10-21(33-23)30-19(9-26-29-30)14-4-5-14)16-6-15-7-17(24)20(32-11-13-2-3-13)8-18(15)28-22(16)31/h6-10,12-14H,2-5,11H2,1H3,(H,25,27)(H,28,31)/t12-/m0/s1
• InChIKey: WHQWXPVZAXBDQN-LBPRGKRZSA-N
• XLogP: 5.06
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?

The IUPAC name of 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 122637496) is 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?

The canonical SMILES for 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1ncc(-n2nncc2C2CC2)s1)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O.

What is the InChIKey of 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?

The InChIKey is WHQWXPVZAXBDQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-12(27-23-25-10-21(33-23)30-19(9-26-29-30)14-4-5-14)16-6-15-7-17(24)20(32-11-13-2-3-13)8-18(15)28-22(16)31/h6-10,12-14H,2-5,11H2,1H3,(H,25,27)(H,28,31)/t12-/m0/s1.

What are the key properties of 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one?

6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 483.00 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(cyclopropylmethoxy)-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 122637496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).