1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide

C22H18N4O2S — CID 122685222

IUPAC1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)scc12
InChIInChI=1S/C22H18N4O2S/c23-19(27)15-8-4-7-14-17(15)12-29-18(14)21-25-20(16-9-10-28-22(16)26-21)24-11-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,27)(H,24,25,26)
InChIKeyKJZLAUDXFIFHOL-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide

1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide (PubChem CID 122685222) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
PubChem CID122685222
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)scc12
InChIInChI=1S/C22H18N4O2S/c23-19(27)15-8-4-7-14-17(15)12-29-18(14)21-25-20(16-9-10-28-22(16)26-21)24-11-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,27)(H,24,25,26)
InChIKeyKJZLAUDXFIFHOL-UHFFFAOYSA-N
XLogP4.00
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide with MolForge

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Related Compounds

3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 122685330
1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 118239561
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
CID 122685211
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide (CID 122685222) is 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide is NC(=O)c1cccc2c(-c3nc(NCc4ccccc4)c4c(n3)OCC4)scc12.
What is the InChIKey of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The InChIKey is KJZLAUDXFIFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c23-19(27)15-8-4-7-14-17(15)12-29-18(14)21-25-20(16-9-10-28-22(16)26-21)24-11-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,27)(H,24,25,26).
What are the key properties of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide is sourced from PubChem (CID 122685222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).