tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H37BrN4O4S2 — CID 145202169

IUPACtert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCNCCC(=O)Nc1sc2c(c1C1Nc3ccc(Br)cc3S1)CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C27H37BrN4O4S2/c1-15-13-18-22(24-30-19-8-7-17(28)14-20(19)37-24)25(31-21(33)9-10-29-11-12-35-6)38-23(18)16(2)32(15)26(34)36-27(3,4)5/h7-8,14-16,24,29-30H,9-13H2,1-6H3,(H,31,33)
InChIKeyQONKKZCFXIJIMM-UHFFFAOYSA-N
MW625.65 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 145202169) has the molecular formula C27H37BrN4O4S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID145202169
Molecular FormulaC27H37BrN4O4S2
Molecular Weight625.65 g/mol
Exact Mass624.14
IUPAC Nametert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCNCCC(=O)Nc1sc2c(c1C1Nc3ccc(Br)cc3S1)CC(C)N(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C27H37BrN4O4S2/c1-15-13-18-22(24-30-19-8-7-17(28)14-20(19)37-24)25(31-21(33)9-10-29-11-12-35-6)38-23(18)16(2)32(15)26(34)36-27(3,4)5/h7-8,14-16,24,29-30H,9-13H2,1-6H3,(H,31,33)
InChIKeyQONKKZCFXIJIMM-UHFFFAOYSA-N
XLogP6.53
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-(2-hydroxyethylamino)propanoylamino]-3,5,7-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145202078
tert-butyl 2-[3-(butan-2-ylamino)propanoylamino]-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 145202177
tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-bromo-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;pyridin-4-ylboronic acid
CID 158152980
N-[(5R,7S)-5,7-dimethyl-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 155541399
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
N-(2-acetamido-5-bromophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119757138
tert-butyl 3-[(1S)-1-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]ethyl]azetidine-1-carboxylate
CID 124841678
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
acetic acid;tert-butyl 3,7-dibromophenothiazine-10-carboxylate;3,7-dibromo-10H-phenothiazine;molecular bromine;10H-phenothiazine
CID 159093515
tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124564946
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 145202169) is tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COCCNCCC(=O)Nc1sc2c(c1C1Nc3ccc(Br)cc3S1)CC(C)N(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QONKKZCFXIJIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4O4S2/c1-15-13-18-22(24-30-19-8-7-17(28)14-20(19)37-24)25(31-21(33)9-10-29-11-12-35-6)38-23(18)16(2)32(15)26(34)36-27(3,4)5/h7-8,14-16,24,29-30H,9-13H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 625.65 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-2,3-dihydro-1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 145202169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).