2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

C21H26N4O4S — CID 145356826

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESCOc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C21H26N4O4S/c1-14(16-4-3-15-5-10-29-19(15)11-16)24-6-8-25(9-7-24)21-22-18-13-30(26,27)12-17(18)20(23-21)28-2/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyHAZRRINSOXKULM-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (PubChem CID 145356826) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
PubChem CID145356826
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESCOc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C21H26N4O4S/c1-14(16-4-3-15-5-10-29-19(15)11-16)24-6-8-25(9-7-24)21-22-18-13-30(26,27)12-17(18)20(23-21)28-2/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyHAZRRINSOXKULM-UHFFFAOYSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (CID 145356826) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is COc1nc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc2c1CS(=O)(=O)C2.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The InChIKey is HAZRRINSOXKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(16-4-3-15-5-10-29-19(15)11-16)24-6-8-25(9-7-24)21-22-18-13-30(26,27)12-17(18)20(23-21)28-2/h3-4,11,14H,5-10,12-13H2,1-2H3.
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide has a molecular weight of 430.53 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-methoxy-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is sourced from PubChem (CID 145356826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).