N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H23N3OS2 — CID 161078362

IUPACN-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc(-c3ccccc3)cs1)CCC(N(C)C)C2
InChIInChI=1S/C21H23N3OS2/c1-13(25)22-21-19(16-10-9-15(24(2)3)11-18(16)27-21)20-23-17(12-26-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,22,25)
InChIKeyUFOTVSQGTRICAT-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.92
Rot. Bonds4

About N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 161078362) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID161078362
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc(-c3ccccc3)cs1)CCC(N(C)C)C2
InChIInChI=1S/C21H23N3OS2/c1-13(25)22-21-19(16-10-9-15(24(2)3)11-18(16)27-21)20-23-17(12-26-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,22,25)
InChIKeyUFOTVSQGTRICAT-UHFFFAOYSA-N
XLogP4.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 161078362) is N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc(-c3ccccc3)cs1)CCC(N(C)C)C2.
What is the InChIKey of N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is UFOTVSQGTRICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-13(25)22-21-19(16-10-9-15(24(2)3)11-18(16)27-21)20-23-17(12-26-20)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,22,25).
What are the key properties of N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 161078362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).