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

C16H18N4O2S3 — CID 24880661

IUPACN-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
SMILESCCn1cc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(C3=NCCS3)cc21
InChIInChI=1S/C16H18N4O2S3/c1-3-20-10-13(19(2)25(21,22)14-5-4-7-23-14)15-12(20)9-11(18-15)16-17-6-8-24-16/h4-5,7,9-10,18H,3,6,8H2,1-2H3
InChIKeyWOYYTCUBVSXLCN-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.37
Rot. Bonds5

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

N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 24880661) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
PubChem CID24880661
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC NameN-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide
SMILESCCn1cc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(C3=NCCS3)cc21
InChIInChI=1S/C16H18N4O2S3/c1-3-20-10-13(19(2)25(21,22)14-5-4-7-23-14)15-12(20)9-11(18-15)16-17-6-8-24-16/h4-5,7,9-10,18H,3,6,8H2,1-2H3
InChIKeyWOYYTCUBVSXLCN-UHFFFAOYSA-N
XLogP3.37
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 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) is N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide is CCn1cc(N(C)S(=O)(=O)c2cccs2)c2[nH]c(C3=NCCS3)cc21.
What is the InChIKey of N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is WOYYTCUBVSXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-3-20-10-13(19(2)25(21,22)14-5-4-7-23-14)15-12(20)9-11(18-15)16-17-6-8-24-16/h4-5,7,9-10,18H,3,6,8H2,1-2H3.
What are the key properties of N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide?
N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 394.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-4H-pyrrolo[3,2-b]pyrrol-3-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 24880661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).