N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

About N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 4089329) has the molecular formula C26H35N5O6S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound Name	N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID	4089329
Molecular Formula	C26H35N5O6S2
Molecular Weight	577.73 g/mol
Exact Mass	577.20
IUPAC Name	N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILES	CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(=O)NNC(C)=O)C1
InChI	InChI=1S/C26H35N5O6S2/c1-5-11-30-12-10-21-22(15-30)38-26(23(21)25(34)29-28-18(4)32)27-24(33)19-6-8-20(9-7-19)39(35,36)31-13-16(2)37-17(3)14-31/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)
InChIKey	XQRZXABBUXEVEO-UHFFFAOYSA-N
XLogP	2.35
TPSA	137.15 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 4089329) is N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

What is the SMILES notation for N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(=O)NNC(C)=O)C1.

What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?

The InChIKey is XQRZXABBUXEVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S2/c1-5-11-30-12-10-21-22(15-30)38-26(23(21)25(34)29-28-18(4)32)27-24(33)19-6-8-20(9-7-19)39(35,36)31-13-16(2)37-17(3)14-31/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,34).

What are the key properties of N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 577.73 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 4089329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).