2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone

C17H14Cl2N4OS — CID 176755356

IUPAC2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone
SMILESNCC(=O)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1
InChIInChI=1S/C17H14Cl2N4OS/c18-12-3-10(9-5-21-8-22-6-9)15-11-7-23(14(24)4-20)2-1-13(11)25-17(15)16(12)19/h3,5-6,8H,1-2,4,7,20H2
InChIKeyHCCRITJJUJYYBP-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.51
Rot. Bonds2

About 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone

2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone (PubChem CID 176755356) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone
PubChem CID176755356
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone
SMILESNCC(=O)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1
InChIInChI=1S/C17H14Cl2N4OS/c18-12-3-10(9-5-21-8-22-6-9)15-11-7-23(14(24)4-20)2-1-13(11)25-17(15)16(12)19/h3,5-6,8H,1-2,4,7,20H2
InChIKeyHCCRITJJUJYYBP-UHFFFAOYSA-N
XLogP3.51
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone (CID 176755356) is 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone is NCC(=O)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1.
What is the InChIKey of 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone?
The InChIKey is HCCRITJJUJYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c18-12-3-10(9-5-21-8-22-6-9)15-11-7-23(14(24)4-20)2-1-13(11)25-17(15)16(12)19/h3,5-6,8H,1-2,4,7,20H2.
What are the key properties of 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone?
2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone has a molecular weight of 393.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 176755356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).