N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide

C18H17N3O2S — CID 95309465

IUPACN-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
SMILESN#C[C@@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccsc1
InChIInChI=1S/C18H17N3O2S/c19-10-16(14-7-8-24-11-14)20-17(22)6-5-13-9-12-3-1-2-4-15(12)21-18(13)23/h1-4,7-8,11,13,16H,5-6,9H2,(H,20,22)(H,21,23)/t13-,16-/m1/s1
InChIKeyAPGVLULAPBLNMB-CZUORRHYSA-N
MW339.42 g/mol
LogP3.02
Rot. Bonds5

About N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide

N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide (PubChem CID 95309465) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
PubChem CID95309465
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
SMILESN#C[C@@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccsc1
InChIInChI=1S/C18H17N3O2S/c19-10-16(14-7-8-24-11-14)20-17(22)6-5-13-9-12-3-1-2-4-15(12)21-18(13)23/h1-4,7-8,11,13,16H,5-6,9H2,(H,20,22)(H,21,23)/t13-,16-/m1/s1
InChIKeyAPGVLULAPBLNMB-CZUORRHYSA-N
XLogP3.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The IUPAC name of N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide (CID 95309465) is N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide.
What is the SMILES notation for N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The canonical SMILES for N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide is N#C[C@@H](NC(=O)CC[C@@H]1Cc2ccccc2NC1=O)c1ccsc1.
What is the InChIKey of N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
The InChIKey is APGVLULAPBLNMB-CZUORRHYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c19-10-16(14-7-8-24-11-14)20-17(22)6-5-13-9-12-3-1-2-4-15(12)21-18(13)23/h1-4,7-8,11,13,16H,5-6,9H2,(H,20,22)(H,21,23)/t13-,16-/m1/s1.
What are the key properties of N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide?
N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide has a molecular weight of 339.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano(thiophen-3-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide is sourced from PubChem (CID 95309465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).