[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C34H40ClN3O7S — CID 57138794

IUPAC[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C34H40ClN3O7S/c1-22(39)45-32-33(23-7-10-26(41-2)11-8-23)46-30-19-24(35)9-12-27(30)38(34(32)40)14-6-13-36-15-17-37(18-16-36)25-20-28(42-3)31(44-5)29(21-25)43-4/h7-12,19-21,32-33H,6,13-18H2,1-5H3/t32-,33+/m1/s1
InChIKeyBJGBZCRBIJTJAG-SAIUNTKASA-N
MW670.23 g/mol
LogP5.70
Rot. Bonds11

About [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 57138794) has the molecular formula C34H40ClN3O7S and a molecular weight of 670.23 g/mol. Its IUPAC name is [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID57138794
Molecular FormulaC34H40ClN3O7S
Molecular Weight670.23 g/mol
Exact Mass669.23
IUPAC Name[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C34H40ClN3O7S/c1-22(39)45-32-33(23-7-10-26(41-2)11-8-23)46-30-19-24(35)9-12-27(30)38(34(32)40)14-6-13-36-15-17-37(18-16-36)25-20-28(42-3)31(44-5)29(21-25)43-4/h7-12,19-21,32-33H,6,13-18H2,1-5H3/t32-,33+/m1/s1
InChIKeyBJGBZCRBIJTJAG-SAIUNTKASA-N
XLogP5.70
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.23
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 57138794) is [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is BJGBZCRBIJTJAG-SAIUNTKASA-N. The full InChI is InChI=1S/C34H40ClN3O7S/c1-22(39)45-32-33(23-7-10-26(41-2)11-8-23)46-30-19-24(35)9-12-27(30)38(34(32)40)14-6-13-36-15-17-37(18-16-36)25-20-28(42-3)31(44-5)29(21-25)43-4/h7-12,19-21,32-33H,6,13-18H2,1-5H3/t32-,33+/m1/s1.
What are the key properties of [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 670.23 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[3-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 57138794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).