[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H20ClN3O5S2 — CID 2553433

IUPAC[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C24H20ClN3O5S2/c1-35(31,32)28-11-15-7-3-2-6-14(15)10-19(28)24(30)33-12-20-26-22(29)21-17(13-34-23(21)27-20)16-8-4-5-9-18(16)25/h2-9,13,19H,10-12H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyPZUUFFMDCADTPG-LJQANCHMSA-N
MW530.03 g/mol
LogP3.73
Rot. Bonds5

About [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2553433) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2553433
Molecular FormulaC24H20ClN3O5S2
Molecular Weight530.03 g/mol
Exact Mass529.05
IUPAC Name[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIInChI=1S/C24H20ClN3O5S2/c1-35(31,32)28-11-15-7-3-2-6-14(15)10-19(28)24(30)33-12-20-26-22(29)21-17(13-34-23(21)27-20)16-8-4-5-9-18(16)25/h2-9,13,19H,10-12H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyPZUUFFMDCADTPG-LJQANCHMSA-N
XLogP3.73
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380851
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17421901
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617
2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2553433) is [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1.
What is the InChIKey of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PZUUFFMDCADTPG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c1-35(31,32)28-11-15-7-3-2-6-14(15)10-19(28)24(30)33-12-20-26-22(29)21-17(13-34-23(21)27-20)16-8-4-5-9-18(16)25/h2-9,13,19H,10-12H2,1H3,(H,26,27,29)/t19-/m1/s1.
What are the key properties of [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 530.03 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2553433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).