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

C27H26N2O3S2 — CID 2076218

IUPACpropyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1cccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H26N2O3S2/c1-2-12-32-26(31)21-9-5-6-17(13-21)15-34-27-28-24(30)23-22(16-33-25(23)29-27)20-11-10-18-7-3-4-8-19(18)14-20/h5-6,9-11,13-14,16H,2-4,7-8,12,15H2,1H3,(H,28,29,30)
InChIKeyNQUPHCMQAMFYRU-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.39
Rot. Bonds7

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

propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 2076218) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID2076218
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Namepropyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1cccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H26N2O3S2/c1-2-12-32-26(31)21-9-5-6-17(13-21)15-34-27-28-24(30)23-22(16-33-25(23)29-27)20-11-10-18-7-3-4-8-19(18)14-20/h5-6,9-11,13-14,16H,2-4,7-8,12,15H2,1H3,(H,28,29,30)
InChIKeyNQUPHCMQAMFYRU-UHFFFAOYSA-N
XLogP6.39
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 2076209
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
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
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
ethyl 2-[[2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 23410373
2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411591
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
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
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-[[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
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 propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 2076218) is propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate is CCCOC(=O)c1cccc(CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)c1.
What is the InChIKey of propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is NQUPHCMQAMFYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-2-12-32-26(31)21-9-5-6-17(13-21)15-34-27-28-24(30)23-22(16-33-25(23)29-27)20-11-10-18-7-3-4-8-19(18)14-20/h5-6,9-11,13-14,16H,2-4,7-8,12,15H2,1H3,(H,28,29,30).
What are the key properties of propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate?
propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 490.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).