[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

C22H29N3O4S — CID 2099181

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H29N3O4S/c1-13-6-2-4-8-15(13)23-18(26)12-29-19(27)11-10-17-24-21(28)20-14-7-3-5-9-16(14)30-22(20)25-17/h13,15H,2-12H2,1H3,(H,23,26)(H,24,25,28)/t13-,15-/m1/s1
InChIKeyFXOFIIOKKPGABR-UKRRQHHQSA-N
MW431.56 g/mol
LogP3.03
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 2099181) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID2099181
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H29N3O4S/c1-13-6-2-4-8-15(13)23-18(26)12-29-19(27)11-10-17-24-21(28)20-14-7-3-5-9-16(14)30-22(20)25-17/h13,15H,2-12H2,1H3,(H,23,26)(H,24,25,28)/t13-,15-/m1/s1
InChIKeyFXOFIIOKKPGABR-UKRRQHHQSA-N
XLogP3.03
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate with MolForge

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7151730
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42984909
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966176
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966171
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2492167
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate
CID 8006861
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate
CID 166342121

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 2099181) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is FXOFIIOKKPGABR-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-13-6-2-4-8-15(13)23-18(26)12-29-19(27)11-10-17-24-21(28)20-14-7-3-5-9-16(14)30-22(20)25-17/h13,15H,2-12H2,1H3,(H,23,26)(H,24,25,28)/t13-,15-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 431.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 2099181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).