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

C18H18ClN3OS2 — CID 71007420

IUPACN-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C18H18ClN3OS2/c1-3-22-8-7-11-14(9-22)24-17(20-10(2)23)15(11)18-21-13-6-4-5-12(19)16(13)25-18/h4-6H,3,7-9H2,1-2H3,(H,20,23)
InChIKeySBVCAPDUPNJHKB-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.01
Rot. Bonds3

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

N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 71007420) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
PubChem CID71007420
Molecular FormulaC18H18ClN3OS2
Molecular Weight391.95 g/mol
Exact Mass391.06
IUPAC NameN-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCCN1CCc2c(sc(NC(C)=O)c2-c2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C18H18ClN3OS2/c1-3-22-8-7-11-14(9-22)24-17(20-10(2)23)15(11)18-21-13-6-4-5-12(19)16(13)25-18/h4-6H,3,7-9H2,1-2H3,(H,20,23)
InChIKeySBVCAPDUPNJHKB-UHFFFAOYSA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 71007420) is N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cccc(Cl)c3s2)C1.
What is the InChIKey of N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The InChIKey is SBVCAPDUPNJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c1-3-22-8-7-11-14(9-22)24-17(20-10(2)23)15(11)18-21-13-6-4-5-12(19)16(13)25-18/h4-6H,3,7-9H2,1-2H3,(H,20,23).
What are the key properties of N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 391.95 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 71007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).