[(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine

C40H37Cl3N6O10S2 — CID 162040445

About [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine

[(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine (PubChem CID 162040445) has the molecular formula C40H37Cl3N6O10S2 and a molecular weight of 932.26 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine
• PubChem CID: 162040445
• Molecular Formula: C40H37Cl3N6O10S2
• Molecular Weight: 932.26 g/mol
• Exact Mass: 930.11
• IUPAC Name: [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine
• SMILES: CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(N)cc1Cl.CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(Nc2ncnc3ccsc23)cc1Cl.Clc1ncnc2ccsc12
• InChI: InChI=1S/C20H18ClN3O5S.C14H16ClNO5.C6H3ClN2S/c1-10(25)28-15-7-26-18-16(8-27-17(15)18)29-14-3-2-11(6-12(14)21)24-20-19-13(4-5-30-19)22-9-23-20;1-7(17)20-11-5-18-14-12(6-19-13(11)14)21-10-3-2-8(16)4-9(10)15;7-6-5-4(1-2-10-5)8-3-9-6/h2-6,9,15-18H,7-8H2,1H3,(H,22,23,24);2-4,11-14H,5-6,16H2,1H3;1-3H/t15-,16-,17+,18+;11-,12-,13+,14+;/m00./s1
• InChIKey: YXFCBZJZIPOHAI-CHAOJHIFSA-N
• XLogP: 7.31
• TPSA: 197.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.26
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine?

The IUPAC name of [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine (CID 162040445) is [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine.

What is the SMILES notation for [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine?

The canonical SMILES for [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine is CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(N)cc1Cl.CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(Nc2ncnc3ccsc23)cc1Cl.Clc1ncnc2ccsc12.

What is the InChIKey of [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine?

The InChIKey is YXFCBZJZIPOHAI-CHAOJHIFSA-N. The full InChI is InChI=1S/C20H18ClN3O5S.C14H16ClNO5.C6H3ClN2S/c1-10(25)28-15-7-26-18-16(8-27-17(15)18)29-14-3-2-11(6-12(14)21)24-20-19-13(4-5-30-19)22-9-23-20;1-7(17)20-11-5-18-14-12(6-19-13(11)14)21-10-3-2-8(16)4-9(10)15;7-6-5-4(1-2-10-5)8-3-9-6/h2-6,9,15-18H,7-8H2,1H3,(H,22,23,24);2-4,11-14H,5-6,16H2,1H3;1-3H/t15-,16-,17+,18+;11-,12-,13+,14+;/m00./s1.

What are the key properties of [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine?

[(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine has a molecular weight of 932.26 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR)-3-(4-amino-2-chlorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;[(3S,3aR,6S,6aR)-3-[2-chloro-4-(thieno[3,2-d]pyrimidin-4-ylamino)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate;4-chlorothieno[3,2-d]pyrimidine is sourced from PubChem (CID 162040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).