(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C14H13N5O2S — CID 95787418

IUPAC(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(-n4cc([N+](=O)[O-])cn4)c23)C1
InChIInChI=1S/C14H13N5O2S/c1-8-2-3-10-11(4-8)22-14-12(10)13(15-7-16-14)18-6-9(5-17-18)19(20)21/h5-8H,2-4H2,1H3/t8-/m1/s1
InChIKeyHFSKRQGWZQQXEM-MRVPVSSYSA-N
MW315.36 g/mol
LogP2.91
Rot. Bonds2

About (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 95787418) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID95787418
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@@H]1CCc2c(sc3ncnc(-n4cc([N+](=O)[O-])cn4)c23)C1
InChIInChI=1S/C14H13N5O2S/c1-8-2-3-10-11(4-8)22-14-12(10)13(15-7-16-14)18-6-9(5-17-18)19(20)21/h5-8H,2-4H2,1H3/t8-/m1/s1
InChIKeyHFSKRQGWZQQXEM-MRVPVSSYSA-N
XLogP2.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methyl-4-(4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 75412790
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7999643
(7R)-7-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9283280
(7R)-7-methyl-4-(4-methylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7043768
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1191500
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(3R)-1-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 92785091

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 95787418) is (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@@H]1CCc2c(sc3ncnc(-n4cc([N+](=O)[O-])cn4)c23)C1.
What is the InChIKey of (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HFSKRQGWZQQXEM-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-2-3-10-11(4-8)22-14-12(10)13(15-7-16-14)18-6-9(5-17-18)19(20)21/h5-8H,2-4H2,1H3/t8-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 315.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 95787418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).