(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C22H25N3O3S2 — CID 30826271

IUPAC(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
InChIKeyIYLNXCOAEWILIJ-GDBMZVCRSA-N
MW443.59 g/mol
LogP3.92
Rot. Bonds7

About (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 30826271) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID30826271
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
InChIKeyIYLNXCOAEWILIJ-GDBMZVCRSA-N
XLogP3.92
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 2572405
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
(2S)-N-[[(2S)-oxolan-2-yl]methyl]-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 25439661
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
(2R)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 27348048
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 42890626
N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641130
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 30826271) is (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide is CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is IYLNXCOAEWILIJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-25-21(27)18-17(15-8-5-4-6-9-15)13-29-20(18)24-22(25)30-14(2)19(26)23-12-16-10-7-11-28-16/h4-6,8-9,13-14,16H,3,7,10-12H2,1-2H3,(H,23,26)/t14-,16-/m1/s1.
What are the key properties of (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 30826271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).