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

C27H26ClN3O6S — CID 70380956

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C27H26ClN3O6S/c1-29(2)14-15-30-22-6-4-5-7-23(22)38-25(17-8-11-19(36-3)12-9-17)24(26(30)32)37-27(33)20-16-18(31(34)35)10-13-21(20)28/h4-13,16,24-25H,14-15H2,1-3H3/t24-,25+/m1/s1
InChIKeyZOXFNSUQWCKIRR-RPBOFIJWSA-N
MW556.04 g/mol
LogP5.22
Rot. Bonds8

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

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate (PubChem CID 70380956) has the molecular formula C27H26ClN3O6S and a molecular weight of 556.04 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
PubChem CID70380956
Molecular FormulaC27H26ClN3O6S
Molecular Weight556.04 g/mol
Exact Mass555.12
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C27H26ClN3O6S/c1-29(2)14-15-30-22-6-4-5-7-23(22)38-25(17-8-11-19(36-3)12-9-17)24(26(30)32)37-27(33)20-16-18(31(34)35)10-13-21(20)28/h4-13,16,24-25H,14-15H2,1-3H3/t24-,25+/m1/s1
InChIKeyZOXFNSUQWCKIRR-RPBOFIJWSA-N
XLogP5.22
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate (CID 70380956) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is ZOXFNSUQWCKIRR-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26ClN3O6S/c1-29(2)14-15-30-22-6-4-5-7-23(22)38-25(17-8-11-19(36-3)12-9-17)24(26(30)32)37-27(33)20-16-18(31(34)35)10-13-21(20)28/h4-13,16,24-25H,14-15H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 556.04 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 70380956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).