4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C21H21N3O5S2 — CID 4184351

IUPAC4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1
InChIInChI=1S/C21H21N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)(H,27,28)
InChIKeyGLAAVHKHXCMMFM-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.59
Rot. Bonds8

About 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4184351) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4184351
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1
InChIInChI=1S/C21H21N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)(H,27,28)
InChIKeyGLAAVHKHXCMMFM-UHFFFAOYSA-N
XLogP2.59
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3364135
4-[[2-[2-(Furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184339
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4082362
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4194547
4-[[2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 3651704
4-({2-[({[2-(Methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}methyl)benzoic acid
CID 4184353
5-{2-[({[2-(Methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}pentanoic acid
CID 5068354
4-{2-[({[(4-Methylphenyl)methyl]carbamoyl}methyl)sulfanyl]-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL}benzoic acid
CID 4351360
2-((2-((4-(Ethoxycarbonyl)benzyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2141788
2-{[3-(2-fluorobenzyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 4129876

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4184351) is 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1.
What is the InChIKey of 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is GLAAVHKHXCMMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)(H,27,28).
What are the key properties of 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4184351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).