methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

About methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4608252) has the molecular formula C22H26N6O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

Compound Name	methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
PubChem CID	4608252
Molecular Formula	C22H26N6O6S2
Molecular Weight	534.62 g/mol
Exact Mass	534.14
IUPAC Name	methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
SMILES	[H]/N=C/CN(C/C=N/[H])S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)OC)CCN(C)C3)cc1
InChI	InChI=1S/C22H26N6O6S2/c1-27-10-7-16-17(13-27)35-21(18(16)20(30)26-22(31)34-2)25-19(29)14-3-5-15(6-4-14)36(32,33)28(11-8-23)12-9-24/h3-6,8-9,23-24H,7,10-13H2,1-2H3,(H,25,29)(H,26,30,31)/b23-8+,24-9+
InChIKey	PNSICMFDDYNJTG-NBBXXHIDSA-N
XLogP	1.77
TPSA	172.82 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4608252) is methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

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

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

The InChIKey is PNSICMFDDYNJTG-NBBXXHIDSA-N. The full InChI is InChI=1S/C22H26N6O6S2/c1-27-10-7-16-17(13-27)35-21(18(16)20(30)26-22(31)34-2)25-19(29)14-3-5-15(6-4-14)36(32,33)28(11-8-23)12-9-24/h3-6,8-9,23-24H,7,10-13H2,1-2H3,(H,25,29)(H,26,30,31)/b23-8+,24-9+.

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

methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).