(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C18H17N3O3S — CID 7999643

IUPAC(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3ncnc(OCc4cccc([N+](=O)[O-])c4)c23)C1
InChIInChI=1S/C18H17N3O3S/c1-11-5-6-14-15(7-11)25-18-16(14)17(19-10-20-18)24-9-12-3-2-4-13(8-12)21(22)23/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1
InChIKeyJULKVKMQAXGODC-NSHDSACASA-N
MW355.42 g/mol
LogP4.30
Rot. Bonds4

About (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 7999643) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID7999643
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[C@H]1CCc2c(sc3ncnc(OCc4cccc([N+](=O)[O-])c4)c23)C1
InChIInChI=1S/C18H17N3O3S/c1-11-5-6-14-15(7-11)25-18-16(14)17(19-10-20-18)24-9-12-3-2-4-13(8-12)21(22)23/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1
InChIKeyJULKVKMQAXGODC-NSHDSACASA-N
XLogP4.30
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1191500
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
(7R)-7-methyl-4-(4-nitropyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 95787418
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
7-methyl-2-[5-(3-nitrophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2927861
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 7999643) is (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C[C@H]1CCc2c(sc3ncnc(OCc4cccc([N+](=O)[O-])c4)c23)C1.
What is the InChIKey of (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JULKVKMQAXGODC-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-5-6-14-15(7-11)25-18-16(14)17(19-10-20-18)24-9-12-3-2-4-13(8-12)21(22)23/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 355.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 7999643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).