3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide

C25H24N4O2S — CID 118239970

IUPAC3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2
InChIInChI=1S/C25H24N4O2S/c1-15-21(18-8-5-9-19(23(26)30)22(18)32-15)25-28-20-11-13-31-12-10-17(20)24(29-25)27-14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyWZODJQNSSIWZAK-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.49
Rot. Bonds5

About 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide

3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (PubChem CID 118239970) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
PubChem CID118239970
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2
InChIInChI=1S/C25H24N4O2S/c1-15-21(18-8-5-9-19(23(26)30)22(18)32-15)25-28-20-11-13-31-12-10-17(20)24(29-25)27-14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H2,26,30)(H,27,28,29)
InChIKeyWZODJQNSSIWZAK-UHFFFAOYSA-N
XLogP4.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239690
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 122685323
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 122685330
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
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)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 118239561

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (CID 118239970) is 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is Cc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2.
What is the InChIKey of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The InChIKey is WZODJQNSSIWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-21(18-8-5-9-19(23(26)30)22(18)32-15)25-28-20-11-13-31-12-10-17(20)24(29-25)27-14-16-6-3-2-4-7-16/h2-9H,10-14H2,1H3,(H2,26,30)(H,27,28,29).
What are the key properties of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 118239970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).