6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide

C24H19N3O3S — CID 172627315

IUPAC6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3CCOC)cn1
InChIInChI=1S/C24H19N3O3S/c1-3-17-9-8-16(15-25-17)23(28)26-18-10-11-20-22(14-18)31-21-7-5-4-6-19(21)24(29)27(20)12-13-30-2/h1,4-11,14-15H,12-13H2,2H3,(H,26,28)
InChIKeyMGENQEKTXKQIRR-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.07
Rot. Bonds5

About 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide

6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide (PubChem CID 172627315) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
PubChem CID172627315
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3CCOC)cn1
InChIInChI=1S/C24H19N3O3S/c1-3-17-9-8-16(15-25-17)23(28)26-18-10-11-20-22(14-18)31-21-7-5-4-6-19(21)24(29)27(20)12-13-30-2/h1,4-11,14-15H,12-13H2,2H3,(H,26,28)
InChIKeyMGENQEKTXKQIRR-UHFFFAOYSA-N
XLogP4.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
N-[6-(2-methoxyethyl)-5-oxopyrido[4,3-b][1,5]benzothiazepin-9-yl]furan-3-carboxamide
CID 172627442
1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627483
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
CID 172627452
1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
CID 172627314

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide (CID 172627315) is 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide is C#Cc1ccc(C(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3CCOC)cn1.
What is the InChIKey of 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide?
The InChIKey is MGENQEKTXKQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-3-17-9-8-16(15-25-17)23(28)26-18-10-11-20-22(14-18)31-21-7-5-4-6-19(21)24(29)27(20)12-13-30-2/h1,4-11,14-15H,12-13H2,2H3,(H,26,28).
What are the key properties of 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide?
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172627315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).