methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23N3O4S2 — CID 2425228

IUPACmethyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)NCc3ccc(OC)cc3)c2c1C
InChIInChI=1S/C21H23N3O4S2/c1-11-16-19(23-13(3)24-20(16)30-17(11)21(26)28-5)29-12(2)18(25)22-10-14-6-8-15(27-4)9-7-14/h6-9,12H,10H2,1-5H3,(H,22,25)/t12-/m0/s1
InChIKeyQAAPNFMDXWZIPV-LBPRGKRZSA-N
MW445.57 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2425228) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2425228
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Namemethyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)NCc3ccc(OC)cc3)c2c1C
InChIInChI=1S/C21H23N3O4S2/c1-11-16-19(23-13(3)24-20(16)30-17(11)21(26)28-5)29-12(2)18(25)22-10-14-6-8-15(27-4)9-7-14/h6-9,12H,10H2,1-5H3,(H,22,25)/t12-/m0/s1
InChIKeyQAAPNFMDXWZIPV-LBPRGKRZSA-N
XLogP3.90
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2425229
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887996
N-[(4-methylphenyl)methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 84881540
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 2085992
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680548
(2R)-N-[(4-methoxyphenyl)methyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanamide
CID 7468528
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
methyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2475625
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795222
N-[(4-methoxyphenyl)methyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2425228) is methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)NCc3ccc(OC)cc3)c2c1C.
What is the InChIKey of methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QAAPNFMDXWZIPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-11-16-19(23-13(3)24-20(16)30-17(11)21(26)28-5)29-12(2)18(25)22-10-14-6-8-15(27-4)9-7-14/h6-9,12H,10H2,1-5H3,(H,22,25)/t12-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2425228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).