ethyl (Z)-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]prop-2-enoate

C35H41F2N3O5S — CID 153366707

About ethyl (Z)-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]prop-2-enoate

ethyl (Z)-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]prop-2-enoate (PubChem CID 153366707) has the molecular formula C35H41F2N3O5S and a molecular weight of 653.79 g/mol. Its IUPAC name is ethyl (Z)-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]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-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]prop-2-enoate
• PubChem CID: 153366707
• Molecular Formula: C35H41F2N3O5S
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.27
• IUPAC Name: ethyl (Z)-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]prop-2-enoate
• SMILES: CCOC(=O)/C=C(/c1cc(N)c(NC)c(OC)c1)c1ccc(C)c2c1CCC2N1C[C@@H](C)Cc2ccc(C(C)(F)F)cc2S1(=O)=O
• InChI: InChI=1S/C35H41F2N3O5S/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/h8-11,15-18,20,29,39H,7,12-14,19,38H2,1-6H3/b27-18-/t20-,29?/m0/s1
• InChIKey: YHWBZSPVZAPITC-QTMPGHSWSA-N
• XLogP: 6.60
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-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]prop-2-enoate?

The IUPAC name of ethyl (Z)-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]prop-2-enoate (CID 153366707) is ethyl (Z)-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]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-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]prop-2-enoate?

The canonical SMILES for ethyl (Z)-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]prop-2-enoate is CCOC(=O)/C=C(/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 (Z)-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]prop-2-enoate?

The InChIKey is YHWBZSPVZAPITC-QTMPGHSWSA-N. The full InChI is InChI=1S/C35H41F2N3O5S/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/h8-11,15-18,20,29,39H,7,12-14,19,38H2,1-6H3/b27-18-/t20-,29?/m0/s1.

What are the key properties of ethyl (Z)-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]prop-2-enoate?

ethyl (Z)-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]prop-2-enoate has a molecular weight of 653.79 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-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]prop-2-enoate is sourced from PubChem (CID 153366707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).