[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium

C27H29FN5O3S+ — CID 145343313

IUPAC[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium
SMILESCC[C@@H](NC(=O)c1ccc(N)c(C=[NH2+])c1)C(=O)N1CCc2sc(C(=O)Nc3cc(F)ccc3C)cc2C1
InChIInChI=1S/C27H28FN5O3S/c1-3-21(31-25(34)16-5-7-20(30)17(10-16)13-29)27(36)33-9-8-23-18(14-33)11-24(37-23)26(35)32-22-12-19(28)6-4-15(22)2/h4-7,10-13,21,29H,3,8-9,14,30H2,1-2H3,(H,31,34)(H,32,35)/p+1/t21-/m1/s1
InChIKeyWMIBUODQTKCHAV-OAQYLSRUSA-O
MW522.63 g/mol
LogP2.30
Rot. Bonds7

About [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium

[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium (PubChem CID 145343313) has the molecular formula C27H29FN5O3S+ and a molecular weight of 522.63 g/mol. Its IUPAC name is [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium
PubChem CID145343313
Molecular FormulaC27H29FN5O3S+
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium
SMILESCC[C@@H](NC(=O)c1ccc(N)c(C=[NH2+])c1)C(=O)N1CCc2sc(C(=O)Nc3cc(F)ccc3C)cc2C1
InChIInChI=1S/C27H28FN5O3S/c1-3-21(31-25(34)16-5-7-20(30)17(10-16)13-29)27(36)33-9-8-23-18(14-33)11-24(37-23)26(35)32-22-12-19(28)6-4-15(22)2/h4-7,10-13,21,29H,3,8-9,14,30H2,1-2H3,(H,31,34)(H,32,35)/p+1/t21-/m1/s1
InChIKeyWMIBUODQTKCHAV-OAQYLSRUSA-O
XLogP2.30
TPSA130.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium?
The IUPAC name of [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium (CID 145343313) is [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium.
What is the SMILES notation for [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium?
The canonical SMILES for [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium is CC[C@@H](NC(=O)c1ccc(N)c(C=[NH2+])c1)C(=O)N1CCc2sc(C(=O)Nc3cc(F)ccc3C)cc2C1.
What is the InChIKey of [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium?
The InChIKey is WMIBUODQTKCHAV-OAQYLSRUSA-O. The full InChI is InChI=1S/C27H28FN5O3S/c1-3-21(31-25(34)16-5-7-20(30)17(10-16)13-29)27(36)33-9-8-23-18(14-33)11-24(37-23)26(35)32-22-12-19(28)6-4-15(22)2/h4-7,10-13,21,29H,3,8-9,14,30H2,1-2H3,(H,31,34)(H,32,35)/p+1/t21-/m1/s1.
What are the key properties of [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium?
[2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium has a molecular weight of 522.63 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[[(2R)-1-[2-[(5-fluoro-2-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylideneazanium is sourced from PubChem (CID 145343313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).