(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone

C19H18IN3OS2 — CID 169238336

IUPAC(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
SMILESCSc1nc(-c2ccccc2)nc2sc(C(=O)N3CCCCC3)c(I)c12
InChIInChI=1S/C19H18IN3OS2/c1-25-17-13-14(20)15(19(24)23-10-6-3-7-11-23)26-18(13)22-16(21-17)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyWGRKXBGWLJCGML-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.31
Rot. Bonds3

About (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone

(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone (PubChem CID 169238336) has the molecular formula C19H18IN3OS2 and a molecular weight of 495.41 g/mol. Its IUPAC name is (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
PubChem CID169238336
Molecular FormulaC19H18IN3OS2
Molecular Weight495.41 g/mol
Exact Mass494.99
IUPAC Name(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
SMILESCSc1nc(-c2ccccc2)nc2sc(C(=O)N3CCCCC3)c(I)c12
InChIInChI=1S/C19H18IN3OS2/c1-25-17-13-14(20)15(19(24)23-10-6-3-7-11-23)26-18(13)22-16(21-17)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyWGRKXBGWLJCGML-UHFFFAOYSA-N
XLogP5.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone with MolForge

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Related Compounds

(4-methylsulfanyl-2-phenyl-5-prop-1-en-2-ylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 169238319
(5-amino-4-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 35177384
(3-amino-6-phenylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone
CID 23943390
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-piperidin-1-ylmethanone
CID 122624340
azepan-1-yl-(2-phenylquinazolin-4-yl)methanone
CID 13336375
3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
[7-phenyl-12-(trifluoromethyl)-10-thia-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-11-yl]-piperidin-1-ylmethanone
CID 176849235
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30469221
cyclopentyl-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 38391292
[5-(methylamino)-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-piperidin-1-ylmethanone
CID 142146680

Frequently Asked Questions

What is the IUPAC name of (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone?
The IUPAC name of (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone (CID 169238336) is (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone is CSc1nc(-c2ccccc2)nc2sc(C(=O)N3CCCCC3)c(I)c12.
What is the InChIKey of (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone?
The InChIKey is WGRKXBGWLJCGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3OS2/c1-25-17-13-14(20)15(19(24)23-10-6-3-7-11-23)26-18(13)22-16(21-17)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone?
(5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone has a molecular weight of 495.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-4-methylsulfanyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 169238336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).