2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H30N4OS — CID 135928468

IUPAC2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C24H30N4OS/c1-27(2)17-21-25-22-19-16-18(11-12-20(19)30-23(22)24(29)26-21)10-6-3-4-7-13-28-14-8-5-9-15-28/h11-12,16H,3-5,7-9,13-15,17H2,1-2H3,(H,25,26,29)
InChIKeyKEGTZWAXCSFQBQ-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.21
Rot. Bonds6

About 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135928468) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135928468
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C24H30N4OS/c1-27(2)17-21-25-22-19-16-18(11-12-20(19)30-23(22)24(29)26-21)10-6-3-4-7-13-28-14-8-5-9-15-28/h11-12,16H,3-5,7-9,13-15,17H2,1-2H3,(H,25,26,29)
InChIKeyKEGTZWAXCSFQBQ-UHFFFAOYSA-N
XLogP4.21
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135928468) is 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is KEGTZWAXCSFQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-27(2)17-21-25-22-19-16-18(11-12-20(19)30-23(22)24(29)26-21)10-6-3-4-7-13-28-14-8-5-9-15-28/h11-12,16H,3-5,7-9,13-15,17H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 422.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(6-piperidin-1-ylhex-1-ynyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).