4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C24H20N2O3S2 — CID 2076209

IUPAC4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H20N2O3S2/c27-21-20-19(18-10-9-15-3-1-2-4-17(15)11-18)13-30-22(20)26-24(25-21)31-12-14-5-7-16(8-6-14)23(28)29/h5-11,13H,1-4,12H2,(H,28,29)(H,25,26,27)
InChIKeyYXABCZMQCWRMBQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.52
Rot. Bonds5

About 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2076209) has the molecular formula C24H20N2O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2076209
Molecular FormulaC24H20N2O3S2
Molecular Weight448.57 g/mol
Exact Mass448.09
IUPAC Name4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H20N2O3S2/c27-21-20-19(18-10-9-15-3-1-2-4-17(15)11-18)13-30-22(20)26-24(25-21)31-12-14-5-7-16(8-6-14)23(28)29/h5-11,13H,1-4,12H2,(H,28,29)(H,25,26,27)
InChIKeyYXABCZMQCWRMBQ-UHFFFAOYSA-N
XLogP5.52
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2076307
propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2076218
N-carbamoyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2076170
N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1412500
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504
2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2076172
propan-2-yl 4-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44640345
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411484
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 28528430
2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411591
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 2076209) is 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is YXABCZMQCWRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S2/c27-21-20-19(18-10-9-15-3-1-2-4-17(15)11-18)13-30-22(20)26-24(25-21)31-12-14-5-7-16(8-6-14)23(28)29/h5-11,13H,1-4,12H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 448.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2076209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).