(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C18H18ClN3O3S2 — CID 40950327

IUPAC(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(N)=O)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C18H18ClN3O3S2/c1-10(15(20)23)27-18-21-16-14(17(24)22(18)7-8-25-2)12(9-26-16)11-5-3-4-6-13(11)19/h3-6,9-10H,7-8H2,1-2H3,(H2,20,23)/t10-/m0/s1
InChIKeyUYDLJXMHRHFSII-JTQLQIEISA-N
MW423.95 g/mol
LogP3.39
Rot. Bonds7

About (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 40950327) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID40950327
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@@H](C)C(N)=O)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C18H18ClN3O3S2/c1-10(15(20)23)27-18-21-16-14(17(24)22(18)7-8-25-2)12(9-26-16)11-5-3-4-6-13(11)19/h3-6,9-10H,7-8H2,1-2H3,(H2,20,23)/t10-/m0/s1
InChIKeyUYDLJXMHRHFSII-JTQLQIEISA-N
XLogP3.39
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
CID 40950356
5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 4840086
6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 98417376
(2S)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7043417
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2113727
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4833630
(2R)-2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 2567419
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2098202
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997
(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7739689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 40950327) is (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is COCCn1c(S[C@@H](C)C(N)=O)nc2scc(-c3ccccc3Cl)c2c1=O.
What is the InChIKey of (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is UYDLJXMHRHFSII-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-10(15(20)23)27-18-21-16-14(17(24)22(18)7-8-25-2)12(9-26-16)11-5-3-4-6-13(11)19/h3-6,9-10H,7-8H2,1-2H3,(H2,20,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 423.95 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 40950327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).