N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

C29H33N5O2S — CID 28694709

IUPACN-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)Nc1ccc(Nc2ccccc2)cc1)CCCC3
InChIInChI=1S/C29H33N5O2S/c1-3-33(4-2)18-25-32-28-27(23-12-8-9-13-24(23)37-28)29(36)34(25)19-26(35)31-22-16-14-21(15-17-22)30-20-10-6-5-7-11-20/h5-7,10-11,14-17,30H,3-4,8-9,12-13,18-19H2,1-2H3,(H,31,35)
InChIKeyGSPPSJKYIMHZDN-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.56
Rot. Bonds9

About N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 28694709) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID28694709
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC NameN-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)Nc1ccc(Nc2ccccc2)cc1)CCCC3
InChIInChI=1S/C29H33N5O2S/c1-3-33(4-2)18-25-32-28-27(23-12-8-9-13-24(23)37-28)29(36)34(25)19-26(35)31-22-16-14-21(15-17-22)30-20-10-6-5-7-11-20/h5-7,10-11,14-17,30H,3-4,8-9,12-13,18-19H2,1-2H3,(H,31,35)
InChIKeyGSPPSJKYIMHZDN-UHFFFAOYSA-N
XLogP5.56
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 28694568
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 28695254
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694736
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
2-(diethylaminomethyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28694751
2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 4848748
N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528820
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
2-(diethylaminomethyl)-3-[2-(3-methylphenoxy)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695079
2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11455901

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 28694709) is N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is CCN(CC)Cc1nc2sc3c(c2c(=O)n1CC(=O)Nc1ccc(Nc2ccccc2)cc1)CCCC3.
What is the InChIKey of N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is GSPPSJKYIMHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-3-33(4-2)18-25-32-28-27(23-12-8-9-13-24(23)37-28)29(36)34(25)19-26(35)31-22-16-14-21(15-17-22)30-20-10-6-5-7-11-20/h5-7,10-11,14-17,30H,3-4,8-9,12-13,18-19H2,1-2H3,(H,31,35).
What are the key properties of N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 515.68 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 28694709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).