(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one

C35H43F3N4O4S — CID 142376408

IUPAC(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one
SMILES[H]/N=N/c1c(NCC)ccc([C@@H](CC(=O)CCOCC)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)c1C
InChIInChI=1S/C35H43F3N4O4S/c1-6-40-32-13-12-30(24(5)34(32)41-39)31(19-29(43)14-15-46-7-2)25-9-8-23(4)27(17-25)21-42-20-22(3)16-26-10-11-28(35(36,37)38)18-33(26)47(42,44)45/h8-13,17-18,22,31,39-40H,6-7,14-16,19-21H2,1-5H3/b41-39+/t22-,31-/m0/s1
InChIKeyBFRGUTALGRLVJJ-IKQDWCHASA-N
MW672.81 g/mol
LogP8.32
Rot. Bonds13

About (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one

(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one (PubChem CID 142376408) has the molecular formula C35H43F3N4O4S and a molecular weight of 672.81 g/mol. Its IUPAC name is (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one.

Molecular Properties

Compound Name(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one
PubChem CID142376408
Molecular FormulaC35H43F3N4O4S
Molecular Weight672.81 g/mol
Exact Mass672.30
IUPAC Name(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one
SMILES[H]/N=N/c1c(NCC)ccc([C@@H](CC(=O)CCOCC)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)c1C
InChIInChI=1S/C35H43F3N4O4S/c1-6-40-32-13-12-30(24(5)34(32)41-39)31(19-29(43)14-15-46-7-2)25-9-8-23(4)27(17-25)21-42-20-22(3)16-26-10-11-28(35(36,37)38)18-33(26)47(42,44)45/h8-13,17-18,22,31,39-40H,6-7,14-16,19-21H2,1-5H3/b41-39+/t22-,31-/m0/s1
InChIKeyBFRGUTALGRLVJJ-IKQDWCHASA-N
XLogP8.32
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one?
The IUPAC name of (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one (CID 142376408) is (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one.
What is the SMILES notation for (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one?
The canonical SMILES for (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one is [H]/N=N/c1c(NCC)ccc([C@@H](CC(=O)CCOCC)c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)c1C.
What is the InChIKey of (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one?
The InChIKey is BFRGUTALGRLVJJ-IKQDWCHASA-N. The full InChI is InChI=1S/C35H43F3N4O4S/c1-6-40-32-13-12-30(24(5)34(32)41-39)31(19-29(43)14-15-46-7-2)25-9-8-23(4)27(17-25)21-42-20-22(3)16-26-10-11-28(35(36,37)38)18-33(26)47(42,44)45/h8-13,17-18,22,31,39-40H,6-7,14-16,19-21H2,1-5H3/b41-39+/t22-,31-/m0/s1.
What are the key properties of (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one?
(1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one has a molecular weight of 672.81 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-5-ethoxy-1-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentan-3-one is sourced from PubChem (CID 142376408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).