N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C22H23N3O4S — CID 55551599

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N(C)C(C)c3cc4ccccc4o3)sc2n1
InChIInChI=1S/C22H23N3O4S/c1-12-18-20(28-5)23-17(11-27-4)24-21(18)30-19(12)22(26)25(3)13(2)16-10-14-8-6-7-9-15(14)29-16/h6-10,13H,11H2,1-5H3
InChIKeyZRPPRBTVRBBYFO-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.73
Rot. Bonds6

About N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55551599) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55551599
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)N(C)C(C)c3cc4ccccc4o3)sc2n1
InChIInChI=1S/C22H23N3O4S/c1-12-18-20(28-5)23-17(11-27-4)24-21(18)30-19(12)22(26)25(3)13(2)16-10-14-8-6-7-9-15(14)29-16/h6-10,13H,11H2,1-5H3
InChIKeyZRPPRBTVRBBYFO-UHFFFAOYSA-N
XLogP4.73
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 55551599) is N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is COCc1nc(OC)c2c(C)c(C(=O)N(C)C(C)c3cc4ccccc4o3)sc2n1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZRPPRBTVRBBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-12-18-20(28-5)23-17(11-27-4)24-21(18)30-19(12)22(26)25(3)13(2)16-10-14-8-6-7-9-15(14)29-16/h6-10,13H,11H2,1-5H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-4-methoxy-2-(methoxymethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55551599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).