methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate

C16H21N3O4S2 — CID 95395732

IUPACmethyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)CSCc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C16H21N3O4S2/c1-8(2)11-5-10-14(21)18-12(19-15(10)25-11)6-24-7-13(20)17-9(3)16(22)23-4/h5,8-9H,6-7H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m1/s1
InChIKeyOTXWQGZUZSGFNV-SECBINFHSA-N
MW383.50 g/mol
LogP2.02
Rot. Bonds7

About methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate

methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 95395732) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID95395732
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Namemethyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)CSCc1nc2sc(C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C16H21N3O4S2/c1-8(2)11-5-10-14(21)18-12(19-15(10)25-11)6-24-7-13(20)17-9(3)16(22)23-4/h5,8-9H,6-7H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m1/s1
InChIKeyOTXWQGZUZSGFNV-SECBINFHSA-N
XLogP2.02
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate (CID 95395732) is methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)CSCc1nc2sc(C(C)C)cc2c(=O)[nH]1.
What is the InChIKey of methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is OTXWQGZUZSGFNV-SECBINFHSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-8(2)11-5-10-14(21)18-12(19-15(10)25-11)6-24-7-13(20)17-9(3)16(22)23-4/h5,8-9H,6-7H2,1-4H3,(H,17,20)(H,18,19,21)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate?
methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 383.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 95395732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).