ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C30H36N4O4S — CID 122653359

About ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 122653359) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• PubChem CID: 122653359
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CCS2(O)O)c1)c1ccc2c(nnn2C)c1C
• InChI: InChI=1S/C30H36N4O4S/c1-5-38-29(35)17-27(26-12-13-28-30(21(26)3)31-32-33(28)4)23-11-10-20(2)25(16-23)19-34-18-24-9-7-6-8-22(24)14-15-39(34,36)37/h6-13,16,27,36-37H,5,14-15,17-19H2,1-4H3
• InChIKey: MUCTTWZPFQTPCM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 122653359) is ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CCS2(O)O)c1)c1ccc2c(nnn2C)c1C.

What is the InChIKey of ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

The InChIKey is MUCTTWZPFQTPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-5-38-29(35)17-27(26-12-13-28-30(21(26)3)31-32-33(28)4)23-11-10-20(2)25(16-23)19-34-18-24-9-7-6-8-22(24)14-15-39(34,36)37/h6-13,16,27,36-37H,5,14-15,17-19H2,1-4H3.

What are the key properties of ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?

ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 548.71 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 122653359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).