N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide

C22H31N5O3S — CID 92652918

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H31N5O3S/c1-2-26-11-5-6-15(26)12-24-18(28)9-10-23-19(29)13-27-14-25-21-20(22(27)30)16-7-3-4-8-17(16)31-21/h14-15H,2-13H2,1H3,(H,23,29)(H,24,28)/t15-/m0/s1
InChIKeyYDURXHGKEAEOLA-HNNXBMFYSA-N
MW445.59 g/mol
LogP1.44
Rot. Bonds8

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide (PubChem CID 92652918) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
PubChem CID92652918
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide
SMILESCCN1CCC[C@H]1CNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H31N5O3S/c1-2-26-11-5-6-15(26)12-24-18(28)9-10-23-19(29)13-27-14-25-21-20(22(27)30)16-7-3-4-8-17(16)31-21/h14-15H,2-13H2,1H3,(H,23,29)(H,24,28)/t15-/m0/s1
InChIKeyYDURXHGKEAEOLA-HNNXBMFYSA-N
XLogP1.44
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
ethyl 4-[4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoyl]piperazine-1-carboxylate
CID 46503216
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6621015
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-[2-(2-methylphenyl)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 112795644
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512028
N-butan-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 18195218
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide (CID 92652918) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide is CCN1CCC[C@H]1CNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
The InChIKey is YDURXHGKEAEOLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-2-26-11-5-6-15(26)12-24-18(28)9-10-23-19(29)13-27-14-25-21-20(22(27)30)16-7-3-4-8-17(16)31-21/h14-15H,2-13H2,1H3,(H,23,29)(H,24,28)/t15-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide has a molecular weight of 445.59 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 92652918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).