[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C19H25N3O4S2 — CID 7624912

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCc1sc2nc(CS[C@H](C)C(=O)OCC(=O)NC3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S2/c1-10-11(2)28-18-16(10)17(24)21-14(22-18)9-27-12(3)19(25)26-8-15(23)20-13-6-4-5-7-13/h12-13H,4-9H2,1-3H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
InChIKeyATCRWPCMFVMTCX-GFCCVEGCSA-N
MW423.56 g/mol
LogP2.83
Rot. Bonds7

About [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 7624912) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
PubChem CID7624912
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCc1sc2nc(CS[C@H](C)C(=O)OCC(=O)NC3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S2/c1-10-11(2)28-18-16(10)17(24)21-14(22-18)9-27-12(3)19(25)26-8-15(23)20-13-6-4-5-7-13/h12-13H,4-9H2,1-3H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
InChIKeyATCRWPCMFVMTCX-GFCCVEGCSA-N
XLogP2.83
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250493
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250501
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 55609525
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
3-cyclohexyl-1-cyclopentyl-1-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]urea
CID 1453278
N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119570208
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41071620

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 7624912) is [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)NC3CCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The InChIKey is ATCRWPCMFVMTCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-10-11(2)28-18-16(10)17(24)21-14(22-18)9-27-12(3)19(25)26-8-15(23)20-13-6-4-5-7-13/h12-13H,4-9H2,1-3H3,(H,20,23)(H,21,22,24)/t12-/m1/s1.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 423.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 7624912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).