6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C21H24ClN3O4S2 — CID 142478543

IUPAC6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESC/C(=N\OCCN(C)C)c1csc2c(-c3ccc(CS(C)=O)c(Cl)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C21H24ClN3O4S2/c1-12(24-29-8-7-25(2)3)15-10-30-20-17(19(21(26)27)23-18(15)20)13-5-6-14(11-31(4)28)16(22)9-13/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,26,27)/b24-12+
InChIKeyVFJQALFZIOSPQM-WYMPLXKRSA-N
MW482.03 g/mol
LogP4.43
Rot. Bonds9

About 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 142478543) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID142478543
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESC/C(=N\OCCN(C)C)c1csc2c(-c3ccc(CS(C)=O)c(Cl)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C21H24ClN3O4S2/c1-12(24-29-8-7-25(2)3)15-10-30-20-17(19(21(26)27)23-18(15)20)13-5-6-14(11-31(4)28)16(22)9-13/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,26,27)/b24-12+
InChIKeyVFJQALFZIOSPQM-WYMPLXKRSA-N
XLogP4.43
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 142478543) is 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is C/C(=N\OCCN(C)C)c1csc2c(-c3ccc(CS(C)=O)c(Cl)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is VFJQALFZIOSPQM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c1-12(24-29-8-7-25(2)3)15-10-30-20-17(19(21(26)27)23-18(15)20)13-5-6-14(11-31(4)28)16(22)9-13/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,26,27)/b24-12+.
What are the key properties of 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 482.03 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 142478543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).