[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate

C27H26ClN3O5S — CID 14627870

IUPAC[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate
SMILESCc1ccc(C2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H26ClN3O5S/c1-17-4-6-18(7-5-17)25-24(36-27(33)19-8-11-21(12-9-19)31(34)35)26(32)30(15-14-29(2)3)22-13-10-20(28)16-23(22)37-25/h4-13,16,24-25H,14-15H2,1-3H3
InChIKeyLJPHTAJZQWQDMB-UHFFFAOYSA-N
MW540.04 g/mol
LogP5.52
Rot. Bonds7

About [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate

[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate (PubChem CID 14627870) has the molecular formula C27H26ClN3O5S and a molecular weight of 540.04 g/mol. Its IUPAC name is [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate
PubChem CID14627870
Molecular FormulaC27H26ClN3O5S
Molecular Weight540.04 g/mol
Exact Mass539.13
IUPAC Name[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate
SMILESCc1ccc(C2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H26ClN3O5S/c1-17-4-6-18(7-5-17)25-24(36-27(33)19-8-11-21(12-9-19)31(34)35)26(32)30(15-14-29(2)3)22-13-10-20(28)16-23(22)37-25/h4-13,16,24-25H,14-15H2,1-3H3
InChIKeyLJPHTAJZQWQDMB-UHFFFAOYSA-N
XLogP5.52
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate?
The IUPAC name of [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate (CID 14627870) is [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate is Cc1ccc(C2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate?
The InChIKey is LJPHTAJZQWQDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5S/c1-17-4-6-18(7-5-17)25-24(36-27(33)19-8-11-21(12-9-19)31(34)35)26(32)30(15-14-29(2)3)22-13-10-20(28)16-23(22)37-25/h4-13,16,24-25H,14-15H2,1-3H3.
What are the key properties of [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate?
[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate has a molecular weight of 540.04 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 14627870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).