N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide

C27H31N3OS2 — CID 4261085

IUPACN-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2c1C
InChIInChI=1S/C27H31N3OS2/c1-15-16(2)32-25-23(15)26(29-14-28-25)33-22-7-5-4-6-21(22)24(31)30-17(3)27-11-18-8-19(12-27)10-20(9-18)13-27/h4-7,14,17-20H,8-13H2,1-3H3,(H,30,31)
InChIKeyQTJSWGIEOWMASO-UHFFFAOYSA-N
MW477.70 g/mol
LogP6.79
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide

N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide (PubChem CID 4261085) has the molecular formula C27H31N3OS2 and a molecular weight of 477.70 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
PubChem CID4261085
Molecular FormulaC27H31N3OS2
Molecular Weight477.70 g/mol
Exact Mass477.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2c1C
InChIInChI=1S/C27H31N3OS2/c1-15-16(2)32-25-23(15)26(29-14-28-25)33-22-7-5-4-6-21(22)24(31)30-17(3)27-11-18-8-19(12-27)10-20(9-18)13-27/h4-7,14,17-20H,8-13H2,1-3H3,(H,30,31)
InChIKeyQTJSWGIEOWMASO-UHFFFAOYSA-N
XLogP6.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4844404
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 2384231
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 35825658
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
CID 35159611
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 35435666
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42985324
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide (CID 4261085) is N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide is Cc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2c1C.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The InChIKey is QTJSWGIEOWMASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS2/c1-15-16(2)32-25-23(15)26(29-14-28-25)33-22-7-5-4-6-21(22)24(31)30-17(3)27-11-18-8-19(12-27)10-20(9-18)13-27/h4-7,14,17-20H,8-13H2,1-3H3,(H,30,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide has a molecular weight of 477.70 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide is sourced from PubChem (CID 4261085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).