N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide

C18H21N3O4S4 — CID 59411383

IUPACN-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
SMILESCOC(OC)C1CN=C(c2cc3sc(C)c(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H21N3O4S4/c1-10-16(21(2)29(22,23)14-6-5-7-26-14)15-12(27-10)8-11(20-15)17-19-9-13(28-17)18(24-3)25-4/h5-8,13,18,20H,9H2,1-4H3
InChIKeyOSYGUPWPRBPPBB-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.91
Rot. Bonds7

About N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide

N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 59411383) has the molecular formula C18H21N3O4S4 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
PubChem CID59411383
Molecular FormulaC18H21N3O4S4
Molecular Weight471.65 g/mol
Exact Mass471.04
IUPAC NameN-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
SMILESCOC(OC)C1CN=C(c2cc3sc(C)c(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H21N3O4S4/c1-10-16(21(2)29(22,23)14-6-5-7-26-14)15-12(27-10)8-11(20-15)17-19-9-13(28-17)18(24-3)25-4/h5-8,13,18,20H,9H2,1-4H3
InChIKeyOSYGUPWPRBPPBB-UHFFFAOYSA-N
XLogP3.91
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 57476138
N-methyl-N-[4-methyl-2-[5-(2-oxoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 89040216
N-[2-(5-cyano-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59135830
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 57476282
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293
2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
CID 87535582
ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 59136158
N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
CID 24880661
2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole
CID 58236978
N-(cyanomethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135879
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylthiophene-2-sulfonamide
CID 43598487
N-methyl-N-[(3S)-piperidin-3-yl]thiophene-2-sulfonamide
CID 71641141

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide (CID 59411383) is N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide is COC(OC)C1CN=C(c2cc3sc(C)c(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is OSYGUPWPRBPPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S4/c1-10-16(21(2)29(22,23)14-6-5-7-26-14)15-12(27-10)8-11(20-15)17-19-9-13(28-17)18(24-3)25-4/h5-8,13,18,20H,9H2,1-4H3.
What are the key properties of N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 471.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2-methyl-4H-thieno[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59411383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).