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

C20H21N3O2S — CID 7104065

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)22-17(24)11-23-12-21-19-18(20(23)25)15-9-5-6-10-16(15)26-19/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyBWQIUFKLMJDYMO-CYBMUJFWSA-N
MW367.47 g/mol
LogP3.21
Rot. Bonds4

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

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 7104065) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
PubChem CID7104065
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)22-17(24)11-23-12-21-19-18(20(23)25)15-9-5-6-10-16(15)26-19/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyBWQIUFKLMJDYMO-CYBMUJFWSA-N
XLogP3.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629474
N-[1-(4-bromophenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772932
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8943585
N-[1-(2-methoxyphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772958
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 7630119
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42925710
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide (CID 7104065) is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is BWQIUFKLMJDYMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13(14-7-3-2-4-8-14)22-17(24)11-23-12-21-19-18(20(23)25)15-9-5-6-10-16(15)26-19/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide?
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 7104065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).