3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide

C25H25N5OS — CID 122685323

IUPAC3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CNCCC2
InChIInChI=1S/C25H25N5OS/c1-15-21(17-9-5-10-18(23(26)31)22(17)32-15)25-29-20-11-6-12-27-14-19(20)24(30-25)28-13-16-7-3-2-4-8-16/h2-5,7-10,27H,6,11-14H2,1H3,(H2,26,31)(H,28,29,30)
InChIKeyQBKLQKVKHWBERD-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide

3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (PubChem CID 122685323) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
PubChem CID122685323
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CNCCC2
InChIInChI=1S/C25H25N5OS/c1-15-21(17-9-5-10-18(23(26)31)22(17)32-15)25-29-20-11-6-12-27-14-19(20)24(30-25)28-13-16-7-3-2-4-8-16/h2-5,7-10,27H,6,11-14H2,1H3,(H2,26,31)(H,28,29,30)
InChIKeyQBKLQKVKHWBERD-UHFFFAOYSA-N
XLogP4.41
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (CID 122685323) is 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is Cc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CNCCC2.
What is the InChIKey of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The InChIKey is QBKLQKVKHWBERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-15-21(17-9-5-10-18(23(26)31)22(17)32-15)25-29-20-11-6-12-27-14-19(20)24(30-25)28-13-16-7-3-2-4-8-16/h2-5,7-10,27H,6,11-14H2,1H3,(H2,26,31)(H,28,29,30).
What are the key properties of 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 122685323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).