ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

About ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4124632) has the molecular formula C25H30N6O8S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID	4124632
Molecular Formula	C25H30N6O8S2
Molecular Weight	606.68 g/mol
Exact Mass	606.16
IUPAC Name	ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILES	[H]/N=C/CN(C/C=N/[H])S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OCC)CCN(C(=O)OCC)C3)cc1
InChI	InChI=1S/C25H30N6O8S2/c1-3-38-24(34)29-22(33)20-18-9-12-30(25(35)39-4-2)15-19(18)40-23(20)28-21(32)16-5-7-17(8-6-16)41(36,37)31(13-10-26)14-11-27/h5-8,10-11,26-27H,3-4,9,12-15H2,1-2H3,(H,28,32)(H,29,33,34)/b26-10+,27-11+
InChIKey	DHFUUBJGIGUKDB-XCHCQHLDSA-N
XLogP	2.69
TPSA	199.12 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4124632) is ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is [H]/N=C/CN(C/C=N/[H])S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OCC)CCN(C(=O)OCC)C3)cc1.

What is the InChIKey of ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is DHFUUBJGIGUKDB-XCHCQHLDSA-N. The full InChI is InChI=1S/C25H30N6O8S2/c1-3-38-24(34)29-22(33)20-18-9-12-30(25(35)39-4-2)15-19(18)40-23(20)28-21(32)16-5-7-17(8-6-16)41(36,37)31(13-10-26)14-11-27/h5-8,10-11,26-27H,3-4,9,12-15H2,1-2H3,(H,28,32)(H,29,33,34)/b26-10+,27-11+.

What are the key properties of ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4124632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).