6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

C44H45BrN6O6S2 — CID 162211527

IUPAC6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1.COc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25N3O3S.C19H20BrN3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18;1-25-16-10-13(4-5-15(16)26-9-8-22-6-2-3-7-22)23-12-21-14-11-17(20)27-18(14)19(23)24/h2-4,7-10,15-17H,5-6,11-14H2,1H3;4-5,10-12H,2-3,6-9H2,1H3
InChIKeyZSXDVMWTPMUEIJ-UHFFFAOYSA-N
MW897.92 g/mol
LogP8.29
Rot. Bonds13

About 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one

6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 162211527) has the molecular formula C44H45BrN6O6S2 and a molecular weight of 897.92 g/mol. Its IUPAC name is 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID162211527
Molecular FormulaC44H45BrN6O6S2
Molecular Weight897.92 g/mol
Exact Mass896.20
IUPAC Name6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1.COc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25N3O3S.C19H20BrN3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18;1-25-16-10-13(4-5-15(16)26-9-8-22-6-2-3-7-22)23-12-21-14-11-17(20)27-18(14)19(23)24/h2-4,7-10,15-17H,5-6,11-14H2,1H3;4-5,10-12H,2-3,6-9H2,1H3
InChIKeyZSXDVMWTPMUEIJ-UHFFFAOYSA-N
XLogP8.29
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.92
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one (CID 162211527) is 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1.COc1cc(-n2cnc3cc(Br)sc3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZSXDVMWTPMUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C19H20BrN3O3S/c1-30-22-15-19(9-10-21(22)31-14-13-27-11-5-6-12-27)28-17-26-20-16-23(32-24(20)25(28)29)18-7-3-2-4-8-18;1-25-16-10-13(4-5-15(16)26-9-8-22-6-2-3-7-22)23-12-21-14-11-17(20)27-18(14)19(23)24/h2-4,7-10,15-17H,5-6,11-14H2,1H3;4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one?
6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 897.92 g/mol, XLogP of 8.29, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 162211527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).