6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide

C22H22F4N4O2S — CID 143404724

IUPAC6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide
SMILESCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)c(C(N)=O)sc2c1)C(F)(F)F
InChIInChI=1S/C22H22F4N4O2S/c1-2-21(32,22(24,25)26)17(27)11-30(29)10-12-6-7-15-16(8-12)33-19(20(28)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10,27,29H2,1H3,(H2,28,31)/b17-11-
InChIKeyBNQHQIDOBSRXLL-BOPFTXTBSA-N
MW482.50 g/mol
LogP3.99
Rot. Bonds7

About 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide

6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 143404724) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID143404724
Molecular FormulaC22H22F4N4O2S
Molecular Weight482.50 g/mol
Exact Mass482.14
IUPAC Name6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide
SMILESCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)c(C(N)=O)sc2c1)C(F)(F)F
InChIInChI=1S/C22H22F4N4O2S/c1-2-21(32,22(24,25)26)17(27)11-30(29)10-12-6-7-15-16(8-12)33-19(20(28)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10,27,29H2,1H3,(H2,28,31)/b17-11-
InChIKeyBNQHQIDOBSRXLL-BOPFTXTBSA-N
XLogP3.99
TPSA118.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide (CID 143404724) is 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide is CCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)c(C(N)=O)sc2c1)C(F)(F)F.
What is the InChIKey of 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BNQHQIDOBSRXLL-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-2-21(32,22(24,25)26)17(27)11-30(29)10-12-6-7-15-16(8-12)33-19(20(28)31)18(15)13-4-3-5-14(23)9-13/h3-9,11,32H,2,10,27,29H2,1H3,(H2,28,31)/b17-11-.
What are the key properties of 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide?
6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143404724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).