N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide

C16H16N4O2S — CID 42271284

IUPACN'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
SMILESC[C@H]1CCc2c(sc3ncnc(NNC(=O)c4ccco4)c23)C1
InChIInChI=1S/C16H16N4O2S/c1-9-4-5-10-12(7-9)23-16-13(10)14(17-8-18-16)19-20-15(21)11-3-2-6-22-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKeyYXZRDZNAFZGAGL-VIFPVBQESA-N
MW328.40 g/mol
LogP3.17
Rot. Bonds3

About N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide

N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide (PubChem CID 42271284) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
PubChem CID42271284
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
SMILESC[C@H]1CCc2c(sc3ncnc(NNC(=O)c4ccco4)c23)C1
InChIInChI=1S/C16H16N4O2S/c1-9-4-5-10-12(7-9)23-16-13(10)14(17-8-18-16)19-20-15(21)11-3-2-6-22-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKeyYXZRDZNAFZGAGL-VIFPVBQESA-N
XLogP3.17
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S)-N-[(1R)-1-(furan-2-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9031341
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
7-methyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4574199
N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide
CID 3197583
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190

Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide?
The IUPAC name of N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide (CID 42271284) is N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide?
The canonical SMILES for N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide is C[C@H]1CCc2c(sc3ncnc(NNC(=O)c4ccco4)c23)C1.
What is the InChIKey of N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide?
The InChIKey is YXZRDZNAFZGAGL-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-9-4-5-10-12(7-9)23-16-13(10)14(17-8-18-16)19-20-15(21)11-3-2-6-22-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,20,21)(H,17,18,19)/t9-/m0/s1.
What are the key properties of N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide?
N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide has a molecular weight of 328.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide is sourced from PubChem (CID 42271284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).