N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid (PubChem CID 18553422) has the molecular formula C28H34N4O6S4 and a molecular weight of 650.87 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid.

Molecular Properties

Compound Name	N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid
PubChem CID	18553422
Molecular Formula	C28H34N4O6S4
Molecular Weight	650.87 g/mol
Exact Mass	650.14
IUPAC Name	N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid
SMILES	CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2-c2nc3ccccc3s2)C1.CS(=O)(=O)O
InChI	InChI=1S/C27H30N4O3S3.CH4O3S/c1-4-30-16-15-20-23(17-30)36-27(24(20)26-28-21-9-7-8-10-22(21)35-26)29-25(32)18-11-13-19(14-12-18)37(33,34)31(5-2)6-3;1-5(2,3)4/h7-14H,4-6,15-17H2,1-3H3,(H,29,32);1H3,(H,2,3,4)
InChIKey	XVJUBBQAYTWJKU-UHFFFAOYSA-N
XLogP	5.19
TPSA	136.98 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid (CID 18553422) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2-c2nc3ccccc3s2)C1.CS(=O)(=O)O.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid?

The InChIKey is XVJUBBQAYTWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S3.CH4O3S/c1-4-30-16-15-20-23(17-30)36-27(24(20)26-28-21-9-7-8-10-22(21)35-26)29-25(32)18-11-13-19(14-12-18)37(33,34)31(5-2)6-3;1-5(2,3)4/h7-14H,4-6,15-17H2,1-3H3,(H,29,32);1H3,(H,2,3,4).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid has a molecular weight of 650.87 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid is sourced from PubChem (CID 18553422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).