N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide

C24H27N3OS2 — CID 4844404

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C3CC4CCC3C4)c2c1C
InChIInChI=1S/C24H27N3OS2/c1-13-15(3)29-23-21(13)24(26-12-25-23)30-20-7-5-4-6-18(20)22(28)27-14(2)19-11-16-8-9-17(19)10-16/h4-7,12,14,16-17,19H,8-11H2,1-3H3,(H,27,28)
InChIKeyLQXXNORXZILXHK-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.01
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide (PubChem CID 4844404) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
PubChem CID4844404
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
SMILESCc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C3CC4CCC3C4)c2c1C
InChIInChI=1S/C24H27N3OS2/c1-13-15(3)29-23-21(13)24(26-12-25-23)30-20-7-5-4-6-18(20)22(28)27-14(2)19-11-16-8-9-17(19)10-16/h4-7,12,14,16-17,19H,8-11H2,1-3H3,(H,27,28)
InChIKeyLQXXNORXZILXHK-UHFFFAOYSA-N
XLogP6.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide
CID 4261085
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 98296051
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 129376930
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]quinoxaline-2-carboxamide
CID 98487912
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-benzothiophene-3-carboxamide
CID 98272034
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112768056
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide (CID 4844404) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide is Cc1sc2ncnc(Sc3ccccc3C(=O)NC(C)C3CC4CCC3C4)c2c1C.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
The InChIKey is LQXXNORXZILXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-13-15(3)29-23-21(13)24(26-12-25-23)30-20-7-5-4-6-18(20)22(28)27-14(2)19-11-16-8-9-17(19)10-16/h4-7,12,14,16-17,19H,8-11H2,1-3H3,(H,27,28).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide has a molecular weight of 437.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzamide is sourced from PubChem (CID 4844404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).