N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide

C20H19N3O2S2 — CID 3703459

IUPACN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19N3O2S2/c1-11(24)23-9-8-13-16(10-23)27-20(22-18(25)12-6-7-12)17(13)19-21-14-4-2-3-5-15(14)26-19/h2-5,12H,6-10H2,1H3,(H,22,25)
InChIKeyXSUNHXBHUIAZQE-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.28
Rot. Bonds3

About N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 3703459) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID3703459
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC NameN-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19N3O2S2/c1-11(24)23-9-8-13-16(10-23)27-20(22-18(25)12-6-7-12)17(13)19-21-14-4-2-3-5-15(14)26-19/h2-5,12H,6-10H2,1H3,(H,22,25)
InChIKeyXSUNHXBHUIAZQE-UHFFFAOYSA-N
XLogP4.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide (CID 3703459) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide is CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is XSUNHXBHUIAZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-11(24)23-9-8-13-16(10-23)27-20(22-18(25)12-6-7-12)17(13)19-21-14-4-2-3-5-15(14)26-19/h2-5,12H,6-10H2,1H3,(H,22,25).
What are the key properties of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide?
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 397.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3703459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).