[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate

C29H33N3O4S — CID 54009408

IUPAC[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate
SMILESCCCCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2cccnc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-5-19-35-23-14-12-21(13-15-23)27-26(36-29(34)22-9-8-16-30-20-22)28(33)32(18-17-31(2)3)24-10-6-7-11-25(24)37-27/h6-16,20,26-27H,4-5,17-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyKRFQIJDAYGTERH-RRPNLBNLSA-N
MW519.67 g/mol
LogP5.23
Rot. Bonds10

About [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate

[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate (PubChem CID 54009408) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate
PubChem CID54009408
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate
SMILESCCCCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2cccnc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-5-19-35-23-14-12-21(13-15-23)27-26(36-29(34)22-9-8-16-30-20-22)28(33)32(18-17-31(2)3)24-10-6-7-11-25(24)37-27/h6-16,20,26-27H,4-5,17-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyKRFQIJDAYGTERH-RRPNLBNLSA-N
XLogP5.23
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate (CID 54009408) is [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate is CCCCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2cccnc2)cc1.
What is the InChIKey of [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate?
The InChIKey is KRFQIJDAYGTERH-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-5-19-35-23-14-12-21(13-15-23)27-26(36-29(34)22-9-8-16-30-20-22)28(33)32(18-17-31(2)3)24-10-6-7-11-25(24)37-27/h6-16,20,26-27H,4-5,17-19H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate?
[(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(4-butoxyphenyl)-5-[2-(dimethylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 54009408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).