ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

C35H43F2N3O5S — CID 153366696

About ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (PubChem CID 153366696) has the molecular formula C35H43F2N3O5S and a molecular weight of 655.81 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
• PubChem CID: 153366696
• Molecular Formula: C35H43F2N3O5S
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.29
• IUPAC Name: ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate
• SMILES: CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O
• InChI: InChI=1S/C35H43F2N3O5S/c1-7-45-32(41)18-27(23-15-28(38)34(39-5)30(16-23)44-6)25-11-8-21(3)33-26(25)12-13-29(33)40-19-20(2)14-22-9-10-24(35(4,36)37)17-31(22)46(40,42)43/h8-11,15-17,20,27,29,39H,7,12-14,18-19,38H2,1-6H3/t20-,27?,29?/m0/s1
• InChIKey: ONRVHWGFGMOOHW-MSYBNWNISA-N
• XLogP: 6.69
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?

The IUPAC name of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate (CID 153366696) is ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?

The canonical SMILES for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is CCOC(=O)CC(c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O.

What is the InChIKey of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?

The InChIKey is ONRVHWGFGMOOHW-MSYBNWNISA-N. The full InChI is InChI=1S/C35H43F2N3O5S/c1-7-45-32(41)18-27(23-15-28(38)34(39-5)30(16-23)44-6)25-11-8-21(3)33-26(25)12-13-29(33)40-19-20(2)14-22-9-10-24(35(4,36)37)17-31(22)46(40,42)43/h8-11,15-17,20,27,29,39H,7,12-14,18-19,38H2,1-6H3/t20-,27?,29?/m0/s1.

What are the key properties of ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate?

ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate has a molecular weight of 655.81 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[1-[(4S)-8-(1,1-difluoroethyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-7-methyl-2,3-dihydro-1H-inden-4-yl]propanoate is sourced from PubChem (CID 153366696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).