2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

C20H20N4O3S2 — CID 3994544

IUPAC2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20N4O3S2/c1-11(18(25)23-14-8-4-5-9-15(14)24(26)27)28-19-17-13-7-3-6-10-16(13)29-20(17)22-12(2)21-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,25)
InChIKeyHYKGWHUSBJILDT-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.91
Rot. Bonds5

About 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 3994544) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID3994544
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20N4O3S2/c1-11(18(25)23-14-8-4-5-9-15(14)24(26)27)28-19-17-13-7-3-6-10-16(13)29-20(17)22-12(2)21-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,25)
InChIKeyHYKGWHUSBJILDT-UHFFFAOYSA-N
XLogP4.91
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
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

(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7558247
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 41100903
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
N-cyclohexyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 42902384
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887996
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7888067
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887828
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 7888226
(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7558253

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 3994544) is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is Cc1nc(SC(C)C(=O)Nc2ccccc2[N+](=O)[O-])c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is HYKGWHUSBJILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-11(18(25)23-14-8-4-5-9-15(14)24(26)27)28-19-17-13-7-3-6-10-16(13)29-20(17)22-12(2)21-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,25).
What are the key properties of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 428.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 3994544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).