N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H28N4O2S2 — CID 25161904

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCN(C)C(CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1
InChIInChI=1S/C23H28N4O2S2/c1-26(2)17(15-9-5-4-6-10-15)13-24-19(28)14-30-23-25-21-20(22(29)27(23)3)16-11-7-8-12-18(16)31-21/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,24,28)
InChIKeyPGCZOFPLHDFVKB-UHFFFAOYSA-N
MW456.64 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 25161904) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID25161904
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCN(C)C(CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1
InChIInChI=1S/C23H28N4O2S2/c1-26(2)17(15-9-5-4-6-10-15)13-24-19(28)14-30-23-25-21-20(22(29)27(23)3)16-11-7-8-12-18(16)31-21/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,24,28)
InChIKeyPGCZOFPLHDFVKB-UHFFFAOYSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 25161904) is N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CN(C)C(CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PGCZOFPLHDFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-26(2)17(15-9-5-4-6-10-15)13-24-19(28)14-30-23-25-21-20(22(29)27(23)3)16-11-7-8-12-18(16)31-21/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 456.64 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 25161904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).