N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide

C18H18Cl2N2O3S2 — CID 50899771

IUPACN-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide
SMILESCc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H18Cl2N2O3S2/c1-11-9-12-10-15(17(23)13-5-3-6-14(19)16(13)20)26-18(12)22(11)8-4-7-21-27(2,24)25/h3,5-6,9-10,21H,4,7-8H2,1-2H3
InChIKeyQOEHHQZAFFBACK-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.49
Rot. Bonds7

About N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide

N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide (PubChem CID 50899771) has the molecular formula C18H18Cl2N2O3S2 and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide
PubChem CID50899771
Molecular FormulaC18H18Cl2N2O3S2
Molecular Weight445.39 g/mol
Exact Mass444.01
IUPAC NameN-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide
SMILESCc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H18Cl2N2O3S2/c1-11-9-12-10-15(17(23)13-5-3-6-14(19)16(13)20)26-18(12)22(11)8-4-7-21-27(2,24)25/h3,5-6,9-10,21H,4,7-8H2,1-2H3
InChIKeyQOEHHQZAFFBACK-UHFFFAOYSA-N
XLogP4.49
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide (CID 50899771) is N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide is Cc1cc2cc(C(=O)c3cccc(Cl)c3Cl)sc2n1CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide?
The InChIKey is QOEHHQZAFFBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S2/c1-11-9-12-10-15(17(23)13-5-3-6-14(19)16(13)20)26-18(12)22(11)8-4-7-21-27(2,24)25/h3,5-6,9-10,21H,4,7-8H2,1-2H3.
What are the key properties of N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide?
N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide has a molecular weight of 445.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dichlorobenzoyl)-5-methylthieno[2,3-b]pyrrol-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 50899771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).