N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide

C22H21N5O4S2 — CID 3792847

IUPACN-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIInChI=1S/C22H21N5O4S2/c1-13-12-14(2)23-22-18(13)19(27-10-4-5-11-27)20(32-22)21(29)25-26-33(30,31)17-8-6-16(7-9-17)24-15(3)28/h4-12,26H,1-3H3,(H,24,28)(H,25,29)
InChIKeyRYAYBSUMNXATIU-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide

N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide (PubChem CID 3792847) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
PubChem CID3792847
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIInChI=1S/C22H21N5O4S2/c1-13-12-14(2)23-22-18(13)19(27-10-4-5-11-27)20(32-22)21(29)25-26-33(30,31)17-8-6-16(7-9-17)24-15(3)28/h4-12,26H,1-3H3,(H,24,28)(H,25,29)
InChIKeyRYAYBSUMNXATIU-UHFFFAOYSA-N
XLogP3.29
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 9360199
N-[(3,4-dichlorophenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 171132016
4,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 17420732
4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 41251434
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-morpholin-4-ylmethanone
CID 17395345
N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512670
ethyl N-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)carbamate
CID 3536011
3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 170908748
N-[4-[[(4-methoxybenzoyl)amino]sulfamoyl]phenyl]acetamide
CID 3390773
N-[5-(benzenesulfonamidocarbamoyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 24939194
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 22512644
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
CID 43015392

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide (CID 3792847) is N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1.
What is the InChIKey of N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
The InChIKey is RYAYBSUMNXATIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-13-12-14(2)23-22-18(13)19(27-10-4-5-11-27)20(32-22)21(29)25-26-33(30,31)17-8-6-16(7-9-17)24-15(3)28/h4-12,26H,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide?
N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carbonyl)amino]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3792847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).