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

C28H27N3O4S2 — CID 44640345

IUPACpropan-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
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
InChIInChI=1S/C28H27N3O4S2/c1-16(2)35-27(34)18-9-11-21(12-10-18)29-23(32)15-37-28-30-25(33)24-22(14-36-26(24)31-28)20-8-7-17-5-3-4-6-19(17)13-20/h7-14,16H,3-6,15H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyCJURFQHBZGJHPA-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.83
Rot. Bonds7

About 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

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 (PubChem CID 44640345) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID44640345
Molecular FormulaC28H27N3O4S2
Molecular Weight533.68 g/mol
Exact Mass533.14
IUPAC Namepropan-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
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1
InChIInChI=1S/C28H27N3O4S2/c1-16(2)35-27(34)18-9-11-21(12-10-18)29-23(32)15-37-28-30-25(33)24-22(14-36-26(24)31-28)20-8-7-17-5-3-4-6-19(17)13-20/h7-14,16H,3-6,15H2,1-2H3,(H,29,32)(H,30,31,33)
InChIKeyCJURFQHBZGJHPA-UHFFFAOYSA-N
XLogP5.83
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-[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
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
4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 2076209
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
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
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-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccc5c(c4)CCCC5)c3c(=O)[nH]2)cc1.
What is the InChIKey of 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?
The InChIKey is CJURFQHBZGJHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c1-16(2)35-27(34)18-9-11-21(12-10-18)29-23(32)15-37-28-30-25(33)24-22(14-36-26(24)31-28)20-8-7-17-5-3-4-6-19(17)13-20/h7-14,16H,3-6,15H2,1-2H3,(H,29,32)(H,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 533.68 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44640345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).