3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride

C42H42Br2Cl2N6O2S4 — CID 158096580

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.O=C(Cl)CCCl
InChIInChI=1S/C21H20BrN3OS2.C18H18BrN3S2.C3H4Cl2O/c1-2-18(26)24-21-19(20-23-15-10-12(22)6-7-16(15)27-20)14-8-9-25(11-17(14)28-21)13-4-3-5-13;19-10-4-5-14-13(8-10)21-18(24-14)16-12-6-7-22(11-2-1-3-11)9-15(12)23-17(16)20;4-2-1-3(5)6/h2,6-7,10,13H,1,3-5,8-9,11H2,(H,24,26);4-5,8,11H,1-3,6-7,9,20H2;1-2H2
InChIKeyFOSWSONLUHKRAL-UHFFFAOYSA-N
MW1021.82 g/mol
LogP12.48
Rot. Bonds8

About 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride

3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride (PubChem CID 158096580) has the molecular formula C42H42Br2Cl2N6O2S4 and a molecular weight of 1021.82 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride
PubChem CID158096580
Molecular FormulaC42H42Br2Cl2N6O2S4
Molecular Weight1021.82 g/mol
Exact Mass1018.00
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.O=C(Cl)CCCl
InChIInChI=1S/C21H20BrN3OS2.C18H18BrN3S2.C3H4Cl2O/c1-2-18(26)24-21-19(20-23-15-10-12(22)6-7-16(15)27-20)14-8-9-25(11-17(14)28-21)13-4-3-5-13;19-10-4-5-14-13(8-10)21-18(24-14)16-12-6-7-22(11-2-1-3-11)9-15(12)23-17(16)20;4-2-1-3(5)6/h2,6-7,10,13H,1,3-5,8-9,11H2,(H,24,26);4-5,8,11H,1-3,6-7,9,20H2;1-2H2
InChIKeyFOSWSONLUHKRAL-UHFFFAOYSA-N
XLogP12.48
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.82
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride (CID 158096580) is 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride is C=CC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCN(C1CCC1)C2.O=C(Cl)CCCl.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride?
The InChIKey is FOSWSONLUHKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS2.C18H18BrN3S2.C3H4Cl2O/c1-2-18(26)24-21-19(20-23-15-10-12(22)6-7-16(15)27-20)14-8-9-25(11-17(14)28-21)13-4-3-5-13;19-10-4-5-14-13(8-10)21-18(24-14)16-12-6-7-22(11-2-1-3-11)9-15(12)23-17(16)20;4-2-1-3(5)6/h2,6-7,10,13H,1,3-5,8-9,11H2,(H,24,26);4-5,8,11H,1-3,6-7,9,20H2;1-2H2.
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride?
3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride has a molecular weight of 1021.82 g/mol, XLogP of 12.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(5-bromo-1,3-benzothiazol-2-yl)-6-cyclobutyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride is sourced from PubChem (CID 158096580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).