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

C21H18N4O2S3 — CID 2076172

IUPAC2-[[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
SMILESO=C(CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1)Nc1nccs1
InChIInChI=1S/C21H18N4O2S3/c26-16(23-20-22-7-8-28-20)11-30-21-24-18(27)17-15(10-29-19(17)25-21)14-6-5-12-3-1-2-4-13(12)9-14/h5-10H,1-4,11H2,(H,22,23,26)(H,24,25,27)
InChIKeyCKDPJHDWPVANIV-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.72
Rot. Bonds5

About 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

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 (PubChem CID 2076172) has the molecular formula C21H18N4O2S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2076172
Molecular FormulaC21H18N4O2S3
Molecular Weight454.60 g/mol
Exact Mass454.06
IUPAC Name2-[[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
SMILESO=C(CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1)Nc1nccs1
InChIInChI=1S/C21H18N4O2S3/c26-16(23-20-22-7-8-28-20)11-30-21-24-18(27)17-15(10-29-19(17)25-21)14-6-5-12-3-1-2-4-13(12)9-14/h5-10H,1-4,11H2,(H,22,23,26)(H,24,25,27)
InChIKeyCKDPJHDWPVANIV-UHFFFAOYSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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-(4-tert-butylphenoxy)ethylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411484
2-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411591
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528404
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1)Nc1nccs1.
What is the InChIKey of 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?
The InChIKey is CKDPJHDWPVANIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S3/c26-16(23-20-22-7-8-28-20)11-30-21-24-18(27)17-15(10-29-19(17)25-21)14-6-5-12-3-1-2-4-13(12)9-14/h5-10H,1-4,11H2,(H,22,23,26)(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 454.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2076172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).