N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C22H26N4OS — CID 9195581

IUPACN-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESCc1cccc(NC(=O)CN(C)c2ncnc3sc4c(c23)CC[C@H](C)C4)c1C
InChIInChI=1S/C22H26N4OS/c1-13-8-9-16-18(10-13)28-22-20(16)21(23-12-24-22)26(4)11-19(27)25-17-7-5-6-14(2)15(17)3/h5-7,12-13H,8-11H2,1-4H3,(H,25,27)/t13-/m0/s1
InChIKeyLGQTYBNZIKPRQW-ZDUSSCGKSA-N
MW394.54 g/mol
LogP4.51
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 9195581) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID9195581
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESCc1cccc(NC(=O)CN(C)c2ncnc3sc4c(c23)CC[C@H](C)C4)c1C
InChIInChI=1S/C22H26N4OS/c1-13-8-9-16-18(10-13)28-22-20(16)21(23-12-24-22)26(4)11-19(27)25-17-7-5-6-14(2)15(17)3/h5-7,12-13H,8-11H2,1-4H3,(H,25,27)/t13-/m0/s1
InChIKeyLGQTYBNZIKPRQW-ZDUSSCGKSA-N
XLogP4.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9195852
N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 41012845
N-(2,3-dimethylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95058981
N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006
N-ethyl-2-[ethyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9337729
(2R)-N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7710369
N,7-dimethyl-N-[(5-methylfuran-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4846843
2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
N-(2,5-dimethylphenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 9110827
N-(2,6-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3151767
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 9195581) is N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is Cc1cccc(NC(=O)CN(C)c2ncnc3sc4c(c23)CC[C@H](C)C4)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is LGQTYBNZIKPRQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-13-8-9-16-18(10-13)28-22-20(16)21(23-12-24-22)26(4)11-19(27)25-17-7-5-6-14(2)15(17)3/h5-7,12-13H,8-11H2,1-4H3,(H,25,27)/t13-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 9195581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).