azane;ethane;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

C37H50F2N4O5S — CID 153366706

About azane;ethane;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

azane;ethane;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 153366706) has the molecular formula C37H50F2N4O5S and a molecular weight of 700.89 g/mol. Its IUPAC name is azane;ethane;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: azane;ethane;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: 153366706
• Molecular Formula: C37H50F2N4O5S
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.35
• IUPAC Name: azane;ethane;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: CC.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.N
• InChI: InChI=1S/C35H41F2N3O5S.C2H6.H3N/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;1-2;/h8-11,15-18,20,29,39H,7,12-14,19,38H2,1-6H3;1-2H3;1H3/b27-18-;;/t20-,29?;;/m0../s1
• InChIKey: ZGAGITWEEZBEQH-SZQQQGKISA-N
• XLogP: 7.79
• TPSA: 145.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 azane;ethane;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 azane;ethane;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 153366706) is azane;ethane;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 azane;ethane;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 azane;ethane;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 CC.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.N.

What is the InChIKey of azane;ethane;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 ZGAGITWEEZBEQH-SZQQQGKISA-N. The full InChI is InChI=1S/C35H41F2N3O5S.C2H6.H3N/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;1-2;/h8-11,15-18,20,29,39H,7,12-14,19,38H2,1-6H3;1-2H3;1H3/b27-18-;;/t20-,29?;;/m0../s1.

What are the key properties of azane;ethane;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?

azane;ethane;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 700.89 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;ethane;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 153366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).