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

C24H28BrN5O2S — CID 2555624

IUPACN-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCC(=O)Nc4ccccc4Br)c23)C1
InChIInChI=1S/C24H28BrN5O2S/c1-15-6-7-16-19(12-15)33-24-22(16)23(28-20(29-24)14-30-8-10-32-11-9-30)26-13-21(31)27-18-5-3-2-4-17(18)25/h2-5,15H,6-14H2,1H3,(H,27,31)(H,26,28,29)/t15-/m0/s1
InChIKeyXISOMCKJDMAWDN-HNNXBMFYSA-N
MW530.49 g/mol
LogP4.46
Rot. Bonds6

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

N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 2555624) has the molecular formula C24H28BrN5O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID2555624
Molecular FormulaC24H28BrN5O2S
Molecular Weight530.49 g/mol
Exact Mass529.11
IUPAC NameN-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCC(=O)Nc4ccccc4Br)c23)C1
InChIInChI=1S/C24H28BrN5O2S/c1-15-6-7-16-19(12-15)33-24-22(16)23(28-20(29-24)14-30-8-10-32-11-9-30)26-13-21(31)27-18-5-3-2-4-17(18)25/h2-5,15H,6-14H2,1H3,(H,27,31)(H,26,28,29)/t15-/m0/s1
InChIKeyXISOMCKJDMAWDN-HNNXBMFYSA-N
XLogP4.46
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide with MolForge

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Related Compounds

N,N-dimethyl-2-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9339825
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
(2R)-1-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310901
(7S)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9211877
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842
N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 2547393
(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124
4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
(7R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 129419375
(7R)-N-(3-chloro-4-fluorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2466335

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 2555624) is N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCC(=O)Nc4ccccc4Br)c23)C1.
What is the InChIKey of N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is XISOMCKJDMAWDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28BrN5O2S/c1-15-6-7-16-19(12-15)33-24-22(16)23(28-20(29-24)14-30-8-10-32-11-9-30)26-13-21(31)27-18-5-3-2-4-17(18)25/h2-5,15H,6-14H2,1H3,(H,27,31)(H,26,28,29)/t15-/m0/s1.
What are the key properties of N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 530.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 2555624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).