methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H19N3O3S — CID 9107349

IUPACmethyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ncnc3sc4c(c23)CCCC4)c2ccccc2O1
InChIInChI=1S/C20H19N3O3S/c1-25-20(24)15-10-23(13-7-3-4-8-14(13)26-15)18-17-12-6-2-5-9-16(12)27-19(17)22-11-21-18/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t15-/m0/s1
InChIKeyUUHLSRBLBZLRJH-HNNXBMFYSA-N
MW381.46 g/mol
LogP3.64
Rot. Bonds2

About methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 9107349) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID9107349
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ncnc3sc4c(c23)CCCC4)c2ccccc2O1
InChIInChI=1S/C20H19N3O3S/c1-25-20(24)15-10-23(13-7-3-4-8-14(13)26-15)18-17-12-6-2-5-9-16(12)27-19(17)22-11-21-18/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t15-/m0/s1
InChIKeyUUHLSRBLBZLRJH-HNNXBMFYSA-N
XLogP3.64
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9108435
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 18095922
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
CID 78987214
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 9107349) is methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(c2ncnc3sc4c(c23)CCCC4)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is UUHLSRBLBZLRJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-20(24)15-10-23(13-7-3-4-8-14(13)26-15)18-17-12-6-2-5-9-16(12)27-19(17)22-11-21-18/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 9107349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).