3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide

C25H23N3O2S — CID 53326316

IUPAC3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccnc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-3-20(17-10-5-4-6-11-17)28-25(29)22-19-13-7-8-14-21(19)27-23(24(22)31(2)30)18-12-9-15-26-16-18/h4-16,20H,3H2,1-2H3,(H,28,29)/t20-,31?/m0/s1
InChIKeyMKFSSKJKRULPEC-MFYZJFEASA-N
MW429.55 g/mol
LogP4.92
Rot. Bonds6

About 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide

3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 53326316) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID53326316
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccnc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-3-20(17-10-5-4-6-11-17)28-25(29)22-19-13-7-8-14-21(19)27-23(24(22)31(2)30)18-12-9-15-26-16-18/h4-16,20H,3H2,1-2H3,(H,28,29)/t20-,31?/m0/s1
InChIKeyMKFSSKJKRULPEC-MFYZJFEASA-N
XLogP4.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9869033
CID 9869033
CID 44570980
CID 44570980
CID 9801260
CID 9801260
CID 10119563
CID 10119563
CID 10119564
CID 10119564
CID 10210579
CID 10210579
CID 21865580
CID 21865580
CID 21865620
CID 21865620
CID 21865627
CID 21865627
CID 16064397
CID 16064397
CID 16065257
CID 16065257
CID 16065390
CID 16065390

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 53326316) is 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(C)=O)c(-c2cccnc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is MKFSSKJKRULPEC-MFYZJFEASA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-3-20(17-10-5-4-6-11-17)28-25(29)22-19-13-7-8-14-21(19)27-23(24(22)31(2)30)18-12-9-15-26-16-18/h4-16,20H,3H2,1-2H3,(H,28,29)/t20-,31?/m0/s1.
What are the key properties of 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide?
3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(1S)-1-phenylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 53326316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).