(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C23H20F3N3O4S — CID 87141900

IUPAC(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(CC2=CC=CCC2=S)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O4S/c24-23(25,26)16-7-3-6-14(11-16)18(12-20(30)31)28-22(33)27-17-8-4-10-29(21(17)32)13-15-5-1-2-9-19(15)34/h1-8,10-11,18H,9,12-13H2,(H,30,31)(H2,27,28,33)/t18-/m0/s1
InChIKeyYGEOWBFVGVEHGG-SFHVURJKSA-N
MW491.49 g/mol
LogP4.46
Rot. Bonds7

About (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 87141900) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID87141900
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(CC2=CC=CCC2=S)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O4S/c24-23(25,26)16-7-3-6-14(11-16)18(12-20(30)31)28-22(33)27-17-8-4-10-29(21(17)32)13-15-5-1-2-9-19(15)34/h1-8,10-11,18H,9,12-13H2,(H,30,31)(H2,27,28,33)/t18-/m0/s1
InChIKeyYGEOWBFVGVEHGG-SFHVURJKSA-N
XLogP4.46
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
CID 87141820
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid
CID 87141806
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
CID 66768333
(3S)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
(3S)-3-(3,5-dimethoxyphenyl)-3-[[2-oxo-1-[(2-sulfanylphenyl)methyl]-3-pyridinyl]carbamoylamino]propanoic acid
CID 91242911
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1478530
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 66768115
(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768710
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
1-(3-chloro-2-fluorophenyl)-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 166264320

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 87141900) is (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(CC2=CC=CCC2=S)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is YGEOWBFVGVEHGG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c24-23(25,26)16-7-3-6-14(11-16)18(12-20(30)31)28-22(33)27-17-8-4-10-29(21(17)32)13-15-5-1-2-9-19(15)34/h1-8,10-11,18H,9,12-13H2,(H,30,31)(H2,27,28,33)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 491.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-oxo-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 87141900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).