(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

C20H19N3O2S — CID 97328141

IUPAC(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESCc1nc(N2CC[C@@H]3CCOC(=O)[C@@H]32)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H19N3O2S/c1-12-21-18(23-9-7-14-8-10-25-20(24)17(14)23)15-11-16(26-19(15)22-12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3/t14-,17-/m1/s1
InChIKeyPDZKOBQAOUEIDL-RHSMWYFYSA-N
MW365.46 g/mol
LogP3.81
Rot. Bonds2

About (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (PubChem CID 97328141) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
PubChem CID97328141
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESCc1nc(N2CC[C@@H]3CCOC(=O)[C@@H]32)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C20H19N3O2S/c1-12-21-18(23-9-7-14-8-10-25-20(24)17(14)23)15-11-16(26-19(15)22-12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3/t14-,17-/m1/s1
InChIKeyPDZKOBQAOUEIDL-RHSMWYFYSA-N
XLogP3.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one with MolForge

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Related Compounds

(2S)-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carboxamide
CID 95101895
(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
CID 98874379
2-methyl-6-phenyl-4-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 97261580
4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336930
cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499013
4-(4-ethylpiperazin-4-ium-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 4161037
4-(4-benzylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 985301
(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
CID 100897390
5-phenyl-10-oxa-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 14448850
1-[2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7888344
4-[2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)ethyl]morpholine
CID 118024046
2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The IUPAC name of (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (CID 97328141) is (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.
What is the SMILES notation for (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The canonical SMILES for (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is Cc1nc(N2CC[C@@H]3CCOC(=O)[C@@H]32)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The InChIKey is PDZKOBQAOUEIDL-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-21-18(23-9-7-14-8-10-25-20(24)17(14)23)15-11-16(26-19(15)22-12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
(3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one has a molecular weight of 365.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is sourced from PubChem (CID 97328141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).