N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide

C22H22ClF2N5O2S — CID 142270732

IUPACN-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide
SMILESNCCC(C(=O)Nc1ccc(N)c(C(N)NC(=O)c2cccs2)c1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C22H22ClF2N5O2S/c23-14-4-5-15(24)18(19(14)25)12(7-8-26)21(31)29-11-3-6-16(27)13(10-11)20(28)30-22(32)17-2-1-9-33-17/h1-6,9-10,12,20H,7-8,26-28H2,(H,29,31)(H,30,32)
InChIKeySPBGVHKWOCLIRV-UHFFFAOYSA-N
MW493.97 g/mol
LogP3.72
Rot. Bonds8

About N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide

N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 142270732) has the molecular formula C22H22ClF2N5O2S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide
PubChem CID142270732
Molecular FormulaC22H22ClF2N5O2S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC NameN-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide
SMILESNCCC(C(=O)Nc1ccc(N)c(C(N)NC(=O)c2cccs2)c1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C22H22ClF2N5O2S/c23-14-4-5-15(24)18(19(14)25)12(7-8-26)21(31)29-11-3-6-16(27)13(10-11)20(28)30-22(32)17-2-1-9-33-17/h1-6,9-10,12,20H,7-8,26-28H2,(H,29,31)(H,30,32)
InChIKeySPBGVHKWOCLIRV-UHFFFAOYSA-N
XLogP3.72
TPSA136.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide (CID 142270732) is N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide is NCCC(C(=O)Nc1ccc(N)c(C(N)NC(=O)c2cccs2)c1)c1c(F)ccc(Cl)c1F.
What is the InChIKey of N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is SPBGVHKWOCLIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S/c23-14-4-5-15(24)18(19(14)25)12(7-8-26)21(31)29-11-3-6-16(27)13(10-11)20(28)30-22(32)17-2-1-9-33-17/h1-6,9-10,12,20H,7-8,26-28H2,(H,29,31)(H,30,32).
What are the key properties of N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide?
N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 3.72, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-5-[[4-amino-2-(3-chloro-2,6-difluorophenyl)butanoyl]amino]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 142270732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).