(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid

C20H17FN2O4S2 — CID 100572378

IUPAC(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
SMILESCOC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C20H17FN2O4S2/c1-27-19(26)17-9-12-8-14(6-7-16(12)29-17)22-20(28)23-15(10-18(24)25)11-2-4-13(21)5-3-11/h2-9,15H,10H2,1H3,(H,24,25)(H2,22,23,28)/t15-/m1/s1
InChIKeyINPHUVKCWWNKMJ-OAHLLOKOSA-N
MW432.50 g/mol
LogP4.33
Rot. Bonds6

About (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid

(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid (PubChem CID 100572378) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
PubChem CID100572378
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC Name(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid
SMILESCOC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C20H17FN2O4S2/c1-27-19(26)17-9-12-8-14(6-7-16(12)29-17)22-20(28)23-15(10-18(24)25)11-2-4-13(21)5-3-11/h2-9,15H,10H2,1H3,(H,24,25)(H2,22,23,28)/t15-/m1/s1
InChIKeyINPHUVKCWWNKMJ-OAHLLOKOSA-N
XLogP4.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid (CID 100572378) is (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid is COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)O)c3ccc(F)cc3)ccc2s1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid?
The InChIKey is INPHUVKCWWNKMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-27-19(26)17-9-12-8-14(6-7-16(12)29-17)22-20(28)23-15(10-18(24)25)11-2-4-13(21)5-3-11/h2-9,15H,10H2,1H3,(H,24,25)(H2,22,23,28)/t15-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid?
(3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 100572378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).