ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate

C31H33ClF3N3O4S2 — CID 143455839

IUPACethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(C[C@H]2S[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N3C2=NCC(C)C3C(F)(F)F)n1
InChIInChI=1S/C31H33ClF3N3O4S2/c1-5-42-26(39)12-10-19-16-43-25(37-19)14-24-30-36-15-17(2)29(31(33,34)35)38(30)22-11-9-18(32)13-21(22)28(44-24)20-7-6-8-23(40-3)27(20)41-4/h6-9,11,13,16-17,24,28-29H,5,10,12,14-15H2,1-4H3/t17?,24-,28-,29?/m1/s1
InChIKeyBVARULBRSPHWOT-YGMZLERVSA-N
MW668.20 g/mol
LogP7.54
Rot. Bonds9

About ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 143455839) has the molecular formula C31H33ClF3N3O4S2 and a molecular weight of 668.20 g/mol. Its IUPAC name is ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate
PubChem CID143455839
Molecular FormulaC31H33ClF3N3O4S2
Molecular Weight668.20 g/mol
Exact Mass667.16
IUPAC Nameethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(C[C@H]2S[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N3C2=NCC(C)C3C(F)(F)F)n1
InChIInChI=1S/C31H33ClF3N3O4S2/c1-5-42-26(39)12-10-19-16-43-25(37-19)14-24-30-36-15-17(2)29(31(33,34)35)38(30)22-11-9-18(32)13-21(22)28(44-24)20-7-6-8-23(40-3)27(20)41-4/h6-9,11,13,16-17,24,28-29H,5,10,12,14-15H2,1-4H3/t17?,24-,28-,29?/m1/s1
InChIKeyBVARULBRSPHWOT-YGMZLERVSA-N
XLogP7.54
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate (CID 143455839) is ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(C[C@H]2S[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N3C2=NCC(C)C3C(F)(F)F)n1.
What is the InChIKey of ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is BVARULBRSPHWOT-YGMZLERVSA-N. The full InChI is InChI=1S/C31H33ClF3N3O4S2/c1-5-42-26(39)12-10-19-16-43-25(37-19)14-24-30-36-15-17(2)29(31(33,34)35)38(30)22-11-9-18(32)13-21(22)28(44-24)20-7-6-8-23(40-3)27(20)41-4/h6-9,11,13,16-17,24,28-29H,5,10,12,14-15H2,1-4H3/t17?,24-,28-,29?/m1/s1.
What are the key properties of ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 668.20 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(5R,7S)-9-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-1-(trifluoromethyl)-2,3,5,7-tetrahydro-1H-pyrimido[1,2-a][4,1]benzothiazepin-5-yl]methyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 143455839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).