thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C17H15N3OS2 — CID 97462077

IUPACthiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1ccsc1)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C17H15N3OS2/c21-17(13-4-8-23-10-13)20-5-1-14-15(2-6-20)18-11-19-16(14)12-3-7-22-9-12/h3-4,7-11H,1-2,5-6H2
InChIKeyZNLRRBLTNLWVQO-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.51
Rot. Bonds2

About thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97462077) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Namethiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97462077
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Namethiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1ccsc1)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C17H15N3OS2/c21-17(13-4-8-23-10-13)20-5-1-14-15(2-6-20)18-11-19-16(14)12-3-7-22-9-12/h3-4,7-11H,1-2,5-6H2
InChIKeyZNLRRBLTNLWVQO-UHFFFAOYSA-N
XLogP3.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
CID 131690067
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131691389
2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131690086
(3-propan-2-yloxyphenyl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131697050
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687961
pyrazolo[1,5-a]pyridin-3-yl-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696717
(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696712
3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
CID 131691024
(4-hydroxyiminopiperidin-1-yl)-thiophen-3-ylmethanone
CID 24699677
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97462077) is thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is O=C(c1ccsc1)N1CCc2ncnc(-c3ccsc3)c2CC1.
What is the InChIKey of thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is ZNLRRBLTNLWVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c21-17(13-4-8-23-10-13)20-5-1-14-15(2-6-20)18-11-19-16(14)12-3-7-22-9-12/h3-4,7-11H,1-2,5-6H2.
What are the key properties of thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 341.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97462077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).