(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C18H17N5O3S2 — CID 112814637

IUPAC(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C18H17N5O3S2/c1-27-12-2-3-15(23(25)26)14(10-12)18(24)22-7-5-21(6-8-22)16-13-4-9-28-17(13)20-11-19-16/h2-4,9-11H,5-8H2,1H3
InChIKeyWBYATZWAPFCUHE-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.28
Rot. Bonds4

About (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814637) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814637
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C18H17N5O3S2/c1-27-12-2-3-15(23(25)26)14(10-12)18(24)22-7-5-21(6-8-22)16-13-4-9-28-17(13)20-11-19-16/h2-4,9-11H,5-8H2,1H3
InChIKeyWBYATZWAPFCUHE-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133350757
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 112815442
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814637) is (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1.
What is the InChIKey of (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is WBYATZWAPFCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-27-12-2-3-15(23(25)26)14(10-12)18(24)22-7-5-21(6-8-22)16-13-4-9-28-17(13)20-11-19-16/h2-4,9-11H,5-8H2,1H3.
What are the key properties of (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 415.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).