[[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate

C22H21Cl3N5O5S2- — CID 174375231

About [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate

[[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate (PubChem CID 174375231) has the molecular formula C22H21Cl3N5O5S2- and a molecular weight of 605.93 g/mol. Its IUPAC name is [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate.

Molecular Properties

• Compound Name: [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate
• PubChem CID: 174375231
• Molecular Formula: C22H21Cl3N5O5S2-
• Molecular Weight: 605.93 g/mol
• Exact Mass: 604.01
• IUPAC Name: [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate
• SMILES: CN(Cc1csc(C(=O)Nc2c(OCCN)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)CS(=O)[O-]
• InChI: InChI=1S/C22H22Cl3N5O5S2/c1-30(11-37(33)34)9-12-10-36-20(18(12)25)22(32)29-19-15(6-14(24)7-16(19)35-5-4-26)21(31)28-17-3-2-13(23)8-27-17/h2-3,6-8,10H,4-5,9,11,26H2,1H3,(H,29,32)(H,33,34)(H,27,28,31)/p-1
• InChIKey: RCMPRNBUBIBFIJ-UHFFFAOYSA-M
• XLogP: 4.21
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate?

The IUPAC name of [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate (CID 174375231) is [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate.

What is the SMILES notation for [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate?

The canonical SMILES for [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate is CN(Cc1csc(C(=O)Nc2c(OCCN)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)CS(=O)[O-].

What is the InChIKey of [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate?

The InChIKey is RCMPRNBUBIBFIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22Cl3N5O5S2/c1-30(11-37(33)34)9-12-10-36-20(18(12)25)22(32)29-19-15(6-14(24)7-16(19)35-5-4-26)21(31)28-17-3-2-13(23)8-27-17/h2-3,6-8,10H,4-5,9,11,26H2,1H3,(H,29,32)(H,33,34)(H,27,28,31)/p-1.

What are the key properties of [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate?

[[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate has a molecular weight of 605.93 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[[2-(2-aminoethoxy)-4-chloro-6-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-4-chlorothiophen-3-yl]methyl-methylamino]methanesulfinate is sourced from PubChem (CID 174375231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).