4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

C23H23ClN6S2 — CID 59690179

IUPAC4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2nc(Cl)nc3ccsc23)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C23H23ClN6S2/c1-14(2)19-13-29(21-20-18(8-12-32-20)26-22(24)28-21)10-11-30(19)23(31)27-17-7-3-6-16-15(17)5-4-9-25-16/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyNXESQJMNAIDBIB-UHFFFAOYSA-N
MW483.07 g/mol
LogP5.44
Rot. Bonds3

About 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 59690179) has the molecular formula C23H23ClN6S2 and a molecular weight of 483.07 g/mol. Its IUPAC name is 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID59690179
Molecular FormulaC23H23ClN6S2
Molecular Weight483.07 g/mol
Exact Mass482.11
IUPAC Name4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2nc(Cl)nc3ccsc23)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C23H23ClN6S2/c1-14(2)19-13-29(21-20-18(8-12-32-20)26-22(24)28-21)10-11-30(19)23(31)27-17-7-3-6-16-15(17)5-4-9-25-16/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyNXESQJMNAIDBIB-UHFFFAOYSA-N
XLogP5.44
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide with MolForge

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Related Compounds

4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690043
2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59689697
2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 86619343
4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690539
methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59690270
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
CID 158275832
N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
CID 143604518
acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 158410224
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
2-chloro-4-thiomorpholin-4-ylthieno[3,2-d]pyrimidine
CID 119090452

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 59690179) is 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)C1CN(c2nc(Cl)nc3ccsc23)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is NXESQJMNAIDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6S2/c1-14(2)19-13-29(21-20-18(8-12-32-20)26-22(24)28-21)10-11-30(19)23(31)27-17-7-3-6-16-15(17)5-4-9-25-16/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,27,31).
What are the key properties of 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 483.07 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 59690179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).