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

C29H30ClN3O6S — CID 70490553

IUPAC[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate
SMILESCCCN(C)CCN1C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@H](c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C29H30ClN3O6S/c1-4-15-31(2)16-17-32-24-7-5-6-8-25(24)40-27(19-9-12-21(38-3)13-10-19)26(28(32)34)39-29(35)22-14-11-20(33(36)37)18-23(22)30/h5-14,18,26-27H,4,15-17H2,1-3H3/t26-,27+/m1/s1
InChIKeyGPYIPGONMWADRH-SXOMAYOGSA-N
MW584.09 g/mol
LogP6.00
Rot. Bonds10

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

[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate (PubChem CID 70490553) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate
PubChem CID70490553
Molecular FormulaC29H30ClN3O6S
Molecular Weight584.09 g/mol
Exact Mass583.15
IUPAC Name[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate
SMILESCCCN(C)CCN1C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@H](c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C29H30ClN3O6S/c1-4-15-31(2)16-17-32-24-7-5-6-8-25(24)40-27(19-9-12-21(38-3)13-10-19)26(28(32)34)39-29(35)22-14-11-20(33(36)37)18-23(22)30/h5-14,18,26-27H,4,15-17H2,1-3H3/t26-,27+/m1/s1
InChIKeyGPYIPGONMWADRH-SXOMAYOGSA-N
XLogP6.00
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 56.00
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)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate (CID 70490553) is [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate is CCCN(C)CCN1C(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@H](c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is GPYIPGONMWADRH-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H30ClN3O6S/c1-4-15-31(2)16-17-32-24-7-5-6-8-25(24)40-27(19-9-12-21(38-3)13-10-19)26(28(32)34)39-29(35)22-14-11-20(33(36)37)18-23(22)30/h5-14,18,26-27H,4,15-17H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate?
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 584.09 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 70490553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).